Books and Book Chapters:
Books
- C. Massobrio, J. Du, P. S. Salmon, M. Bernasconi (Eds), “Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, 529 p, Springer, ISBN 978-3-319-15674-3 (2015). [website]
- J. Du, A. N. Cormack (Eds), “Atomistic Simulations of Glasses: Fundamentals and Applications”, ISBN 9781118939062, Wiley, (2022). [website].
Book Chapters
- J. Du, “Challenges in molecular dynamics simulations of multicomponent oxide glasses”, in “Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, pp157-180, Springer, ISBN 978-3-319-15674-3 (2015).
- J. Du, “Molecular dynamics simulations of oxide glasses”, Springer Handbook of Glass, Eds. J. D. Musgraves, J. Hu, L. Calvez, Springer, pp 1129-1151 ISBN978-3-319-93726-7 (2019).
- D. Neuville, T. Charpentier, J. Du, Y. Yue, M. Ren, “Structural characterizations and molecular dynamics simulations of melt, glass and glass fibers”, Fiberglass Science and Technology: Materials Chemistry, Characterizations, Processes, Modeling, Applications, and Sustainability, Ed. H. Li, Springer, pp 89-216 (2021).
- Y. Yue, M. Tuheen, J. Du, “Glasses: borosilicate”, Encyclopedia of Materials: Technical Ceramics and Glasses, Eds. S. Hampshire and M. Pomeroy, Elsevier, pp 519-539 (2021).
- T. S. Mahadevan, J. Du, “Silica, Silicate, and Alumnosilicate glasses”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp186- 223, John Wiley & Sons Inc. (2022).
- L. Deng, J. Du, “Borosilicate and Boroaluminosilicate Glasses”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 224-260, John Wiley & Sons Inc. (2022).
- J. Du, M. Motorsi, S. Barbi, X. Lu, “Rare Earth and Transition Metal Containing Glasses”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 367-438, John Wiley & Sons Inc. (2022).
- J. Zhao, X. Xu, X. Qiao, J. Du, “Fluoride and Oxyfluoride Glasses” in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 439-463, John Wiley & Sons Inc. (2022).
- J. M. Rimsza, T. S. Mahadevan, L. Deng, J. Du, “Simulations of Glass-Water Interactions”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 490-522, John Wiley & Sons Inc. (2022)
- J. Du, “Atomistic Simulations of Glass Materials”, in “National Day of Glass”, Eds A. K. Varshneya, M. K. Choudhary, L. D. Pye, pp 50-55, American Ceramic Society (2022).
- J. Du, “Glass: a window to the future”, in “National Day of Glass”, Eds A. K. Varshneya, M. K. Choudhary, L. D. Pye, pp 232, American Ceramic Society (2022).
- S. Alhowity, O. Omolere, J. Du, J. Kelber, “Chapter 7: Aspects of oxygen radical interaction with surfaces: effects of relative flux and kinetic energy”, Dynamic Processes in Solids, (ISBN: B978-0-12-818876-7.00013-1), Elsevier (2023).
Peer Reviewed Journal Papers:
2024
- J. Kalahe, T.S. Mahadevan, X. Lu, J.D. Vienna, B.J. Riley, J. Du, “Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations”, Journal of Nuclear Materials, 594 155004 pp1-21 (2024). [abstract]
- R. Barciela, T. S. Mahadevan, F. Quintero, J. Pou, J. Du, “Size effects on the fracture behavior of amorphous silica from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 631 122935 pp1-11 (2024). [abstract]
- X. Lu, J. Vienna, J. Du, “Glass formulation and composition optimization with property models: a review”, Journal of American Ceramic Society, 107 1603-1624 (2024). [abstract]
- M.T. Tuheen, M. C. D. Wilkins, J. McCloy, J. Du, “The structures of iron silicate glasses with varying iron redox ratios from molecular dynamics simulations and EXAFS analysis”, Journal of Non-Crystalline Solids, 624 122713 pp1-12 (2024). [abstract]
- M. Ren, J. Du, “Effect of compression temperature on the structure and properties of hot compressed sodium borosilicate glasses from molecular dynamics simulations”, Physics and Chemistry of Glass, 65 (2) 45-55 (2024). [abstract]
- X. Xu, C. Wang, D. Wang, W. Zheng, Z. Liu, J. Du, X. Qiao, X. Fan, Z. Wang, G. Qian, “A molecular dynamics simulation route towards Eu-doped multicomponent transparent spectral conversion glass-ceramics”, Journal of Rare Earths, in press, (2024). [abstract]
2023
- J. Kalahe, T. S. Mahadevan, M. Ono, K. Miyatani, S. Urata, J. Du, “Temperature dependence of interfacial reactions of sodium aluminosilicate glasses from reactive molecular dynamics simulations”, Applied Surface Science, 619 156780 pp1-13 (2023). [abstract]
- Y. Shi, Q. Fu, C. Spier, W., M. Vu, W. Xie, J. Du, "Revealing structural role of ZrO2 in silicate glasses from macro-scale property by Rigid-Unit Packing Fraction method", Journal of the American Ceramic Society, 106 1795-1801 (2023). [abstract]
- J. Kalahe, T. S. Mahadevan, M. Ono, K. Miyatani, S. Urata, J. Du, “Composition effect on interfacial reactions of sodium aluminosilicate glasses in aqueous solution”, Journal of Physical Chemistry B, 127 269-284 (2023).
- X. Lu, L. Deng, S. Gin, B. Parruzot, J. T. Reiser, J. Ryan, J. Vienna, J. Du, “Predicting initial dissolution rates using structural features from molecular dynamics simulations”, Journal of American Ceramic Society, 106 1025-1036 (2023). [abstract]
- Y. Zhang, J. Yan, Z. Zhu, F. Wang, L. Deng, D. He, J. Du, Li. Hu, “Development of bromine-related potentials for molecular dynamics simulations of the oxyhalide photo-thermo-refractive glass”, Ceramic International, 49, 26794-26802 (2023). [abstract]
- P-H Kuo, N. A. Nathan, M. L. Young, J. Du, “Phase Evolution and Crystallization Mechanism of Glass Ceramic Solid-State Electrolyte from In Situ Synchrotron X-ray Diffraction”, Journal of Physical Chemistry C, 127 17051-17062 (2023). [abstract
- T.S. Mahadevan, J. Du, “Surface reaction, water diffusion and mechanical properties of hydrated nanoporous calcium aluminosilicate gel structures”, Journal of Non-Crystalline Solids, 621 122604 (2023). [abstract]
- Z. Li, J. Li, C. Chen, S. Li, S. Li, J. Hu, J.F.S. Christensen, D. Zhou, L.R. Jensen, J. Ni, X. Qiao, J. Du, M.M. Smedskjaer, K. Shinozaki, Y. Zhang, J. Qiu, J. Ren, Y. Yue, “Realizing superior luminescence in oxyfluoride glass-ceramics enhancing nano-micro phase separation”, Advanced Optical Materials, 2301999 pp1-12 (2023). [abstract]
2022
- M. Ren, J. Du, “Effect of pressure quenching on the structures and properties of borosilicate glasses: Insights from molecular dynamics simulations”, Journal of Non-Crystalline Solids X, 15 100112 pp1-10 (2022). [open access]
- M. I. Tuheen, J. Du, “Effect of Iron Redox Ratio on the Structures of Boroaluminosilicate Glasses”, Journal of American Ceramic Society, 105, 7272-7290 (2022). [abstract]
- T. S. Mahadevan, T. Melanie, S. Gin, J.-M. Delaye, J. Du, “Development of Potentials for Molecular Dynamics Simulations of Dry and Hydrated Calcium Aluminosilicate Glasses by Force Matching and Refinement”, Journal of Non-Crystalline Solids, 592, 121746 pp1-11 (2022). [abstract]
- M. Tuheen, J. Du, “Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses”, International Journal of Applied Glass Science, 13 554-567 (2022). [abstract]
- J. Kalahe, M. Ono, S. Urata, J. Du, “Composition dependence of the atomic structures and properties of sodium aluminosilicate glasses: molecular dynamics simulations with reactive and non-reactive potentials”, Journal of Physical Chemistry B, 126, 5326–5342 (2022). [abstract]
- K. Furutani, T. Ohkubo, J. Du, K. Ohara, K. Deguchi, S. Ohki, T. Shimizu, Y. Inagaki, R. Matsubara, K. Ishida, “Elucidating the atomic structures of the gel layer formed during aluminoborosilicate glass dissolution: an integrated experimental and simulation study”, Journal of Physical Chemistry C, 126 7999-8015 (2022). [abstract]
- J. Kalahe, Y. Onodera, Y. Takimoto, H. Hijiya, M. Ono, K. Miyatani, S. Kohara, S. Urata, J. Du, “Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 588 121639 pp1-17 (2022). [abstract]
- Z. Li, C. Chen, W. Shen, D. Zhou, L. R. Jensen, X. Qiao, J. Ren, J. Du, Y. Zhang, J. Qiu, Y. Yue, “Transformation from Translucent into Transparent Rare Earth Ions Doped Oxyfluoride Glass-Ceramics with Enhanced Luminescence”, Advanced Optical Materials, 2102713 pp1-9 (2022). [abstract]
- S. Urata, T. Miyajima, N. Kayaba, L. Deng, J. Du, “Development of a Force-field for modeling lithium-borosilicate glasses”, International Journal of Applied Glass Science, 13 444-456 (2022). [abstract]
- P.-H. Kuo, J. Du, “Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications”, Journal of American Ceramic Society, 105 3986-4005 (2022). [abstract]
- P.-H. Kuo, J. Du, “Atomistic understanding of ion-exchange strengthening of boroaluminosilicate glasses: Insights from molecular dynamics simulations and QSPR analysis”, Journal of Physical Chemistry B, 126 2060-2072 (2022). [abstract]
- B.J.A. Moulton, A. Picinin, L. D. Silva, C. Doerenkamp, H. Lozano, D. Sampaio, E.D. Zanotto, J. Du, H. Eckert, P. S. Pizani, “A critical evaluation of barium silicate glass network polymerization”, Journal of Non-Crystalline Solids, 583 121477 pp1-19 (2022). [abstract]
- W. Xie, J. Cao, F. Huang, M. Fan, J. Du, S. Xu, J. Zhang, “Surface micron-structure engineering of halide perovskite doped glass-ceramic and its ionic transport application”, ACS Applied Energy Materials, 5 42-51 (2022). [abstract]
- C. Zhong, J. Yan, Q, Jiang, C. Chen, S. Yuan, H. Zeng, J. Du, “Experimental characterizations and molecular dynamics simulations of the structures of lead aluminosilicate glasses”, Journal of Non-Crystalline Solids, 576 121252 pp1-10 (2022). [abstract]
- M. I. Tuheen, J. Du, “Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 578 121330 pp1-11 (2022). [abstract]
- P. Lia, X. Xu, J. Zhao, P. Awasthia, X. Qiao, X. Fan, J. Du, G. Qian, “Lanthanide doped fluorosilicate glass-ceramics: A review on experimental and theoretical progresses”, Journal of Rare Earth, 40 169-192 (2022). [abstract]
- L. Deng, X. Lu, J. Vienna, J. Du, “Structures of Vanadium-Containing Silicate and Borosilicate Glasses Vanadium Potential Development and MD Simulations”, Journal of Non-Crystalline Solids, 575 121223 pp1-10 (2022). [abstract]
- C. Wang, D. Wang, X. Xu, P. Li, J. Zhao,X. Qiao, J. Du, G. Qian and X. Fan, “Transparent glass-ceramics functionalized with EuSiO3 constrained BaF2:Eu2+ nanocrystals: theoretical design and experimental fulfillment towards an efficient spectral converter”, Journal of Materials Chemistry C, 10 16138-16146 (2022). [abstract]
- J. Du, R. Youngman, J. Qiu, R. M. Almeida, “A Window to the future: Frontiers of glass research from a world perspective”, Journal of Non-Crystalline Solids: X, 16 100127 (2022). [abstract]
- X. Lu, J. Du, “Effects of boron oxide on the structure, properties and bioactivities of bioactive glasses: A review”, Journal of Non-Crystalline Solids X, 16 100118 pp1-17 (2022). [open access]
2021
- J. Du, X. Lu, S. Gin, J-M Delaye, L. Deng, M. Taron, N. Bisbrouck, M. Bauchy, J. D. Vienna, “Predicting the Dissolution Rate of Borosilicate Glasses by using QSPR Analysis based on Molecular Dynamics Simulations”, Journal of American Ceramic Society, 104 4445-4458 (2021). [abstract]
- L. Deng, K. Miyatani, M. Suehara, S. Amma, M.Ono, S. Urata, J. Du, “Ion exchange mechanisms and interfacial reactions of sodium silicate glasses in aqueous environments from reactive molecular dynamics simulations”, npj Materials Degradation, 5 1 pp1-13 (2021). [open access]
- O. Takairo, S. Urata, Y. Imamura, T. Taniguchi, E. Tsuchida, L. Deng, J. Du, “Elucidating the structures and dynamics of lithium borosilicate glasses with ab initio molecular dynamics simulations”, Journal of Physical Chemistry C, 125 [15] 8080-8089 (2021). [abstract]
- Y. Zhao, J. Du, C. Xin, C. Zhang, G. Xu, X. Qiao, Y. Liu, S. Peng, G. Han, “A modified random network model for P2O5-Na2O-Al2O3- SiO2 glass studied by molecular dynamics simulations”, RSC Advances, 11 7025-7036 (2021). [abstract]
- E. T. Nienhuis, M. Tuheen, J. Du, J. C. McCloy, “In situ pair distribution function analysis of crystallization Fe-silicate melts”, Journal of Material Science, 56 5637-5657 (2021). [abstract]
- X. Lu, J. T. Reiser, B. Parruzot, L. Deng, I. M. Gussev, J. C. Neuefeind, T. R. Graham, H. Liu, J. V. Ryan, S. H. Kim, N. Washton, M. Lang, J. Du, J. Vienna, "Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure", Journal of the American Ceramic Society, 104 [1] 183-207 (2021). [abstract]
- M. He, J. Jia, J. Zhao, X. Qiao, J. Du, X. Fan, “Glass-ceramic phosphors for solid state lighting: a review”, Ceramic International, 47 2963-2980 (2021). [abstract]
- E. T. Nienhuis, M. Tuheen, J. Du, J. C. McCloy, “In situ pair distribution function analysis of crystallization Fe-silicate melts”, Journal of Material Science, 56 5637-5657 (2021). [abstract]
- S. Kerisit, T.S. Mahadevan, J. Du, “Patchy Particle Model of Hydrated Amorphous Silica”, Journal of Non-Crystalline Solids, 120555 pp1-8 (2021). [abstract]
- X. Lu, L. Deng, J. Du, J. Vienna, “Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning”, Journal of Non-Crystalline Solids, 120490 pp1-9 (2021). [abstract]
- F. S. Frankel, J. D. Vienna, J. Lian, X. Guo, S. Gin, S. H. Kim, J. Du, J. V. Ryan, J. Wang, W. Windl, C. D. Taylor, J. Scully, “Recent Advances in Corrosion Science Applicable to Disposal of High-Level Nuclear Waste”, Chemical Review, 121 12327-12383 (2021). [abstract]
- J. Zhang, Y. Du, J. Xie, H. Li, J. Han, J. Du, “Effect of ZnO and TiO2 on E-CR fiber glass properties: Raman spectroscopy analysis and statistical modeling of structure-property relations”, Physics and Chemistry of Glasses -European Journal of Glass Science and Technology Part B, 62, 61-72 (2021). [abstract]
- T.S. Mahadevan, J. Du, “Atomic and micro-structure features of nanoporous aluminosilicate glasses from reactive potential molecular dynamics simulations”, Journal of American Ceramic Society, 104 229-242 (2021). [abstract]
- M. Tuheen, L. Deng, J. Du, “A comparative Study of the Effectiveness of Empirical Potentials for Molecular Dynamics Simulations of Borosilicate Glasses”, Journal of Non-Crystalline Solids, 551 120413 pp1-15 (2021). [abstract]
- X. Lu, L. Deng, S. Saslow, H. Liu, C. Benmore, B. Parruzot, J. Reiser, S. Kim, J. Ryan, J. Vienna, J. Du, “Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study", Journal of Physical Chemistry B, 125 12365-12377 (2021). [abstract]
2020
- X. Guo, S. Gin, P. Lei, T. Yao, H. Liu, D. K. Schreiber, D. Ngo, G. Viswanathan, T. Li, S. H. Kim, J. D. Vienna, J. V. Ryan, J. Du, J. Lian, G. S. Frankel, “Self-accelerated corrosion of nuclear waste forms at material interfaces”, Nature Materials, 407 2439 pp1-9 (2020). [abstract]
- S. Gin, M. Wang, N. Bisbrouck, M. Taron, X. Lu, L. Deng, F. Angeli, T. Charpentier, J-M. Delaye, J. Du, M. Bauchy, “Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?”, NPJ Materials Degradation, 4 6 pp1-10 (2020). [open access]
- D. Perea, D. Schreiber, J. Ryan, M. Wirth, L. Deng, X. Lu, J. Du, “Tomographic mapping of the nanoscale water-filled pore structure in corroded borosilicate glass”, NPJ Materials Degradation, 4 8 pp1-7 (2020). [open access]
- L. Deng, S. Urata, Y. Takimoto, T. Miyjima, S.-H. Hahn, A. van Duin, J. Du, “Structural Features of Sodium Silicate Glasses from Reactive Force Field Based Molecular Dynamics Simulations”, Journal of American Ceramic Society, 103 1600-1614 (2020). [abstract]
- D. Ngo, H. Liu, Z. Chen, H. Kaya, T. J. Zimudzi, S. Gin, T.S. Mahadevan, J. Du, S. H. Kim, “Hydrogen bonding interactions of H2O and SiOH on a boroaluminosilicate glass corroded in aqueous solution”, NPJ Materials Degradation, 4 1 pp1-14 (2020). [open access]
- X. Lu, J. Du, “Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations”, Journal of Non-Crystalline Solids, 530 119772 (2020). [abstract]
- H. Liu, S-H Hahn, M. Ren, T. S. Mahadevan, T. M. Gross, J. Du, A.C.T. van Duin, S. Kim, “Searching for correlations between vibrational spectral features and structural parameters of silicate glass network”, Journal of American Ceramic Society, 103 3575-3589 (2020). [abstract]
- T.S. Mahadevan, J. Du, “Hydration and Reaction Mechanisms on Sodium Silicate Glass Surfaces from Molecular Dynamics with Reactive Force Fields”, Journal of American Ceramic Society, 102 3676-3690 (2020). [abstract]
- X. Guo, S. Gin, P. Lei, T. Yao, H. Liu, D. K. Schreiber, D. Ngo, G. Viswanathan, T. Li, S. H. Kim, J. D. Vienna, J. V. Ryan, J. Du, J. Lian, G. S. Frankel, “Response to: How much does corrosion of nuclear waste matrices matter”, Nature Materials, 19 962-963 (2020). [abstract]
- K. Ren, X. Xu, Z. Yao, X. Chen, T. Hu, P. Li, X. Fan, J. Du, X. Qiao and G. Qian, “Temperature dependent molecular fluorescence of [Agm]n+ quantum clusters stabilized by phosphate glass networks”, Physical Chemistry and Chemical Physics, 22 21307-21316 (2020). [abstract]
- X. Xu, J. Zhao, X. Chen, Q. Xu, T. Wang, S.-F. Yu, X. Xu, X. Qiao, J. Du, X. Fan, J. Qiu, G. Qian, “Ca2+/Sr2+/Ba2+ Dependent Phase Separation, Nanocrystallization and Photoluminescence in Fluoroaluminosilicate Glass”, Journal of the American Ceramic Society, 103 5796-5807 (2020). [abstract]
- K. Almahmoud, T. Mahadevan, N. Barhemmati-Rajab, J. Du, H. Bostanci, W. Zhao, “Investigation of thermal transport properties in pillar-graphene structure using nonequilibrium molecular dynamics simulations”, MRS Communications, 10 506-511 (2020). [abstract]
- N. Barhemmati-Rajab, T. S. Mahadevan, J. Du, W. Zhao, “Thermal transport properties enhancement of paraffin via encapsulation into Boron nitride nanotube: A molecular dynamics study”, MRS Communications, 10 475-481 (2020). [abstract]
- J. Zhao, E. T. Nienhuis, J. S. McCloy, J. Du, “Structures of fluoride containing aluminosilicate low activity nuclear waste glasses: A molecular dynamics simulations study”, Journal of Non-Crystalline Solids, 550 120379 pp1-10 (2020). [abstract]
- K. Almahmoud, T.S. Mahadevan, J. Du, H. Bostanci, W. Zhao, “Investigation of Thermal Transport Properties of Copper-Supported Pillared-Graphene Structure Using Molecular Dynamics Simulations”, MRS Communications, 10 [4] 695-701 (2020). [abstract]
- A. Pilli, V. Lee, J. Jones, N. Chugh, J. Du, F. Pasquale, A. LaVoie, J. Kelber, "Influence of O(3P)/O2 flux on the atomic layer deposition of B2O3 using trimethyl borate at room temperature", Journal of Physical Chemistry C, 124 [47] 25846-25858 (2020). [abstract]
- J. Du, J. P. Rino, C. Massobrio, A. N. Cormack, “Challenges and opportunities of atomistic simulations for glass and amorphous material”, Journal of Non-Crystalline Solids, 547 120270 pp1-2 (2020). [abstract] Y
- S. Gin, X. Guo, J.-M. Delaye, F. Angeli, V. Testud, J. Du, S. Kerisit, S. Kim, and K. Damodaran, “Insights into the mechanisms controlling the residual corrosion rate of borosilicate glasses”, npj Materials Degradation, 4 (1) pp1-9 (2020). [open access]
2019
- L. Deng and J. Du, “Development of boron oxide potentials for atomistic computer simulations of multicomponent oxide glasses”, Journal of American Ceramic Society, 102 2482-2505 (2019). [abstract]
- X. Lu, M. Ren, L. Deng, C. Benmore, J. Du, “Structure features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations”, Journal of Nuclear Materials, 515 284-293 (2019). [abstract]
- X. Lu, L. Deng, S. Gin, J. Du, “A Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses”, Journal of Physical Chemistry B, 123 (6) 1412-1422 (2019). [abstract]
- W. Sun, J. Du, “Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations”, International Journal of Applied Glass Science, 10 41-59 (2019). [abstract]
- M. Ren, J. Y. Cheng, S. P. Jaccani, S. Kapoor, R. E. Youngmand, L. Huang, J. Du, A. Goelb, "Composition - structure - property relationships in alkali aluminosilicate glasses: A combined experimental - computational approach towards designing functional glasses", Journal of Non-Crystalline Solids, 505 144-153 (2019). [abstract]
- C. Shi, O. L.G. Alderman, D. Berman, J. Du, J. Neuefeind, A. Tamalonis, R. Weber, J. You, C. J. Benmore, “The structure of amorphous and deeply supercooled liquid alumina”, Frontier of Materials: Glass Science, 6 38 (2019). [abstracts]
- H. Liu, D. Ngo, M. Ren, J. Du, S. Kim, “Effects of surface initial condition on aqueous corrosion of glass – A study with a model nuclear waste glass”, Journal of American Ceramic Society, 102 1652-1664 (2019). [abstract]
- P.-H. Kuo, S. S. Joshi, X. Lu, Y.-H. Ho, Y. Xiang, N. B. Dahotre, J. Du, “Laser coating of bioactive glasses on bioimplant titanium alloys”, International Journal of Applied Glass Science, 10 307-320 (2019). [abstract]
- X. Xu, J. Zhao, X. Luo, R. Ma, J. Qian, X. Qiao, J. Du, G. Qian, X. Zhang, X. Fan, “Stabilization of fluorescent [Agm]n+ quantum clusters in multiphase inorganic glass-ceramics for white LEDs”, ACS Applied Nano Materials, 2 [5] 2854-2863 (2019). [abstract]
- W. Sun, J. Du, “Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations”, Journal of American Ceramic Society, 102 4583-4601 (2019). [abstract]
- T. S. Mahadevan, W. Sun, J. Du, “Development of Water Reactive Potentials for Sodium Silicate Glasses”, Journal of Physical Chemistry B, 123 4452-4461 (2019). [abstract]
- J. Zhao, X. Xu, P. Li, X. Li, D. Chen, X. Qiao, J. Du, G. Qian and X. Fan, “Structural origins of RF3/NaRF4 nanocrystal precipitation from phase separated SiO2-Al2O3-RF3-NaF glasses: a molecular dynamics simulation study”, Journal of Physical Chemistry B., 123 3024-3032 (2019). [abstract]
- X. Lu, R. Sun, L. Huang, J. V. Ryan, J. D. Vienna, J. Du, “Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal”, Journal of Non-Crystalline Solids, 515 88-97 (2019). [abstract]
- T. Kaspar, J. Ryan, C. Pantano, J. Rice, C. Trivelpiece, N. Hyatt, C. Corkhill, C. Mann, R. Hand, M. Kirkham, C. Crawford, C. Jantzen, J. Du, X. Lu, M. Harrison, C. Cushman, M. Linford, and N. Smith, "Physical and optical properties of the International Simple Glass", npj Materials Degradation, 3 15 (2019). [open access]
- M. Cavillon, B. Faugas, J. Zhao, C. Kucera, B. Kukuoz, P. Dragic, X. Qiao, J. Du, J. Ballato, “Investigation of the structural environment and chemical bonding of fluorine in Yb-doped fluorsilicate glass optical fibers”, Journal of Chemical Thermodynamics, 128 119-126 (2019). [abstract]
- X. Lu, J. Kolzow, R. Recuero Chen, J. Du, “Effect of solution condition on hydroxyapatite formation in evaluating bioactivity of B2O3 containing bioactive glasses”, Bioactive Materials, 4 207-2014 (2019). [open access]
- J. Zhao, X. Xu, K. Ren, Z. Luo, X. Qiao, J. Du, J. Qiu, X. Fan, G. Qian, “Structural Origins of BaF2/Ba1-xRxF2+x/RF3 Nanocrystals from Phase Separated Fluoroaluminosilicate Glass: A Molecular Dynamic Simulation Study”, Advanced Theory and Simulations, 1900062 pp1-11 (2019). [abstract]
- J. D. Clayton, W. S. Rubink, A. Ageh, D. Choudhuri, R. Recuero Chen, J. Du, T. W. Scharf, “Deformation and Failure Mechanics of Boron Carbide-Titanium Diboride Composites at Multiple Scales”, JOM, 71 [8] 2567-2575 (2019). [abstract]
- S. Kerisit, J. Du, “Monte Carlo simulations of borosilicate glass dissolution using molecular dynamics generated glass structures”, Journal of Non-Crystalline Solids, 522 119601 pp1-7 (2019). [abstract]
- J. Zhao, X. Xu, X. Chen, Q. Xu, X. Qiao, J. Du, X. Fan, G. Qian, “A structure model for phase separated fluoroaluminosilicate glass system by molecular dynamics simulations”, Journal of European Ceramic Society, 39 5018-5029 (2019). [abstract]
- M. Fortino, A. Berselli, N. Stone-Weiss, L. Deng, A. Goel, J. Du, A. Pedone, “Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations”, Journal of American Ceramic Society, in press 102 7225-7243 (2019). [abstract]
- L. Deng, K. Miyatani, S. Amma, M. Suehara, M. Ono, Y. Yamamoto, S. Urata, J. Du, “Reaction mechanisms and interfacial behaviors of sodium silicate glass in aqueous environment from Reactive Force Field based molecular dynamics simulations”, Journal of Physical Chemistry C, 123 [35] 21538-21547 (2019). [abstract]
- J. N. Oliver, Y. Su, X. Lu, P.-H. Kuo, J. Du, D. Zhu, “Bioactive glass coatings on metallic implants for biomedical applications”, Bioactive Materials, 4 261-270 (2019). [abstract]
- Y. Zhao, J. Du, X. Qiao, X. Cao, C. Zhang, G. Xu, Y. Liu, S. Peng, G. Han, “Ionic self-diffusion of Na2O-Al2O3-SiO2 glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 527 119734 pp1-9 (2019). [abstract]
- P.-H. Kuo, J. Du, “Lithium ion diffusion mechanism and associated defect behaviors in crystalline Li1+xAlxGe2-x(PO4)3 solid state electrolytes”, Journal of Physical Chemistry C, 123 27385-27398 (2019). [abstract]
- P.-H. Kuo, J. Du, “Crystallization behavior of Li1+xAlxGe2-x(PO4)3 glass-ceramics: Effect of composition and thermal treatment”, Journal of Non-Crystalline Solids, 525 119680 pp1-10 (2019). [abstract]
2018
- M. Collin, M. Fournier, T. Charpentier, M. Moskura, L. Deng, M. Ren, J. Du, and Pierre Frugier, S. Gin, “Structure of international simple glass and properties of passivating layer formed in circumneutral pH conditions”, Nature Partner Journal Materials Degradation, 2 4 (2018). [open access]
- L. Deng, J. Du, “Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations”, Journal of Chemical Physics, 148 024504 (2018). [abstract]
- N. Stone-Weiss, E. M. Pierce, R. E. Youngman, O. Gulbiten, N. J. Smith, J. Du, A. Goel, “Understanding the structural drivers governing glass - water interactions in borosilicate based model bioactive glasses”, Acta Biomaterilia, 65 436-449 (2018). [abstract]
- W. Sun, J. Jha, N. Shepherd, J. Du, “Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations”, Computational Material Science, 141 162-269 (2018). [abstract]
- B. Dong, E. Echeverria, A. Oyelade, D. Converse, J. Silva, J.M. Rimsza, J. Du, M.S. Drivera, B. Hayworth, N. Shaod, Y. Gaod, Wai-Ning Mei, P.A. Dowben, J.A. Kelber, "Chemical and electronic structure of composite films deposited by plasma-enhanced chemical vapor deposition from orthocarborane and pyridine source compounds", Journal of Electron Spectroscopy and Related Phenomena, 223 21-28 (2018). [abstract]
- E. Petracovschi, L. Calvez, L. Cormier, D. Le CoQ, J. Du, “Short and medium range structures of 80GeSe2-20Ga2Se3 chalcogenide glasses”, Journal of Physics Condensed Matter, in press (2018). [abstract]
- X. Lu, L. Deng, C. Huntley, M. Ren, P.-H. Kuo, T. Thomas, J. Chen, J. Du, “Mixed network former effect on structure, physical properties, and bioactivity of 45S5 bioactive glasses: an integrated experimental and molecular dynamics simulation study”, Journal of Physical Chemistry B, 122 2564-2577 (2018). [abstract]
- Y. Tian, J. Du, D. Hu, W. Zheng, W. Han, “Densification effects on porous silica: a molecular dynamics study”, Scripta Materialia, 149 58-61 (2018). [abstract]
- X. Lu, J. Du, “Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 491 141-150 (2018). [abstract]
- T. S. Mahadevan, J. Du, “Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials”, Journal of Physical Chemistry C, 122 9875-9885. [abstract]
- J. D. Barclay, O. Okobiah, L. Deng, T. Sengphanlaya, J. Du, R. F. Reidy, “High temperature water as a clean and etch of low-k and SiO2 films”, Microelectronic Engineering, 196 54-58 (2018). [abstract]
- M. Ren, X. Lu, L. Deng, P-H Kuo, J. Du, “B2O3/SiO2 substitution effect on structure and properties of Na2O-CaO-SrO-P2O5-SiO2 bioactive glasses from molecule dynamics simulations”, Physical Chemistry and Chemical Physics, 20 14090-14104 (2018). [abstract]
- G. S. Frankel, J. D. Vienna, J. Lian, J. R. Scully, S. Gin, J. Ryan, J. Wang, S. H. Kim, W. Windl, J. Du, “A comparative review of the aqueous corrosion of glasses, crystalline ceramics, and metals”, Nature Partner Journal Materials Degradation, 2, 15 pp1-17 (2018). [open access]
- S. Gin, M. Collin, P. Jollivet, M. Fournier, Y. Minet, L. Dupuy, T. Mahadevan, S. Kerisit, J. Du, “Dynamics of self-organization explains passivation of silicate glasses”, Nature Communications, 9 2169 pp1-9 (2018) [open access]
- C. Bonhomme, X. Wang, I. Hung, Z. Gan, C. Gervais, C. Sassoye, J. Rimsza, J. Du, M. E. Smith, J. V. Hanna, S. Sarda, P. Gras, C. Combes, D. Laurencin, “Pushing the limits of sensitivity and resolution for natural abundance 43Ca NMR using ultra-high magnetic field (35.2T), Chemistry Communications, 54 9591-9594 (2018). [abstract]
- M. Collin, S. Gin, B. Dazas, T. Mahadevan, J. Du, I. C. Bourg, “Molecular dynamics simulations of water structure and diffusion in a 1 nm diameter silica nanopore as a function of surface charge and alkali metal counterion identity”, Journal of Physical Chemistry C, 122 17764-17776 (2018). [abstract]
- S.-H. Han, J. M. Rimsza, L. J. Criscenti, W. Sun, L. Deng, J. Du, T. Liang, S. B. Sinnott, A. C. T. Van Duin, “Development of a ReaxFF Reactive Force Field for NaSiOx/Water systems and its application to sodium and proton self-diffusion”, Journal of Physical Chemistry C, 122, 19613-19624 (2018). [abstract]
- S. Gin, J. V. Ryan, S. Kerisit, J. Du, “Simplifying a solution to a complex puzzle”, Nature Partner Journal Materials Degradations, 2 36 (2018). [abstract]
- X. Li, D. Chen, F. Huang, G. Chang, J. Zhao, X. Qiao, X. Xu, J. Du, M. Yin, “Phase selective nanocrystallization of NaLnF4 in aluminosilicate glass for random laser and 940 nm LED-excitable upconverted luminescence”, Laser and Photonics Reviews, 12 180030 (2018). [abstract]
2017
- X. Lu, L. Deng, P.-H. Kuo, M. Ren, I. Buterbaugh, J. Du, “Effects of Boron Oxide Substitution on the Structure and Bioactivity of SrO-Containing Bioactive Glasses”, Journal of Material Science, 52 8793-8811 (2017). [abstract]
- J. Rimsza, J. Du, “Interfacial Structure and Evolution of the Water-Silica Gel System by Reactive Force Field Based Molecular Dynamics Simulations”, Journal of Physical Chemistry C, 121 11534-11543 (2017). [abstract]
- W. Sun, J. Du, “Structural stability, electronic and thermodynamic properties of VOPO4 polymorphs from DFT+U calculations”, Computational Material Science, 126 326-335 (2017). [abstract]
- Y. Tian, J. Du, W. Han, X. Zu, X. Yuan and W. Zheng, “Thermal conductivity of vitreous silica from molecular dynamics simulations: the effects of force field, heat flux and system size”, Journal of Chemical Physics, 146 054504 pp1-8 (2017). [abstract]
- H. Li, T. Charpentier, J. Du, S. Vennam, “Composite Reinforcement: Recent Development of Continuous Glass Fibers”, International Journal of Applied Glass Science, 8 23-36 (2017). [abstract]
- M. Ren, L. Deng, J. Du, “Surface structures of sodium borosilicate glasses from molecular dynamics simulations”, Journal of American Ceramic Society, 100 2516-2524 (2017). [abstract]
- J. Jha, W. Sun, J. Du, N. Shepherd, “Mechanisms of AZO workfunction tuning for anode use in OLEDs: surface dipole manipulation with plasma treatments versus nanoscale WOx and VOx interfacial layers", Journal of Applied Physics, 121 185304 (2017). [abstract]
- N. A. Deskins, J. Du, P. Rao, “The Structure and electronic properties of reduced amorphous titania”, Physical Chemistry and Chemical Physics, 19 18671-18684 (2017). [abstract]
- R. Ma , J. Zhao , X. Chen , X. Qiao , X. Fan, J. Du and X. Zhang, “Stabilization of ultra-small [Ag2]2+ and [Agm]n+ nano-clusters through negatively charged tetrahedrons in oxyfluoride glass networks: To largely enhance the luminescence quantum yields”, Physical Chemistry and Chemical Physics, 19 22638-22645 (2017). [abstract]
- X. Lu, R., J. Neeway, J. Ryan, J. Du, “Effects of Optical Dopants and Laser Wavelength on Atom Probe Tomography Analyses of Borosilicate Glasses”, Journal of American Ceramic Society, 100 4801-4815 (2017). [abstract]
- M. Ren, L. Deng, J. Du, “Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 476 87-94 (2017). [abstract]
- J. Du and J. Rimsza, “Atomistic computer simulations of water interactions and dissolution of inorganic glasses”, Nature Partner Journal Materials Degradations, 1 (1) 16 pp1-12 (2017). [abstract]
2016
- J. Du and Y. Xiang, “Investigating the structure-diffusion-bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations”, Journal Non-Crystalline Solids, 432 35-40 (2016). [abstract]
- J.M. Rimsza, Y. Li, F. Pasquale, J. Kelber and J. Du, “Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra”, Molecular Simulations, 4239-46 (2016). [abstract]
- S. Chattopadhyay, S. D. Kelly, T. Shibata, M. Balasubramanian, S. G. Srinivasan, J. Du, R. Banerjee, P. Ayyub, “Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”, Journal of Chemical Physics, 144 064503 (2016). [abstract]
- J. Rimsza, L. Deng, J. Du, “Molecular dynamics simulations of nanoporous silica and organosilicate glasses using reactive force field (ReaxFF)”, Journal of Non-Crystalline Solids, 431 103-111 (2016). [abstract]
- Q. Sun, T. Yang, L. Yang, K. Fan, S. Peng, X. Long, X. Zhou, X. Zu, J. Du, “First-principles study on the adsorption and dissociation of H2 molecules on Be(0 0 0 1) surfaces”, Computational Materials Science, 117 251-258 (2016). [abstract]
- J. Gao, R. Ma, J. Zhao, Q. Xu, X. Qiao, J. Du, X. Fan, “Non-bridging oxygen dependent redox and spectroscopic properties of Cu species in phosphosilicate glasses”, Journal of Alloys and Compounds, 664 331-337 (2016). [abstract]
- R. Man, J. Gao, Q. Xu, S. Cui, X. Qiao, J. Du and X. Fan, “Eu2+ promoted formation of molecule-like Ag and enhanced white luminescence of Ag/Eu-codoped oxyfluoride glasses”, Journal of Non-Crystalline Solids, 432 348-353 (2016). [abstract]
- M. Ren and J. Du, “Structural origin of the thermal and diffusion behaviors of lithium aluminosilicate crystal polymorphs and glasses”, Journal of American Ceramic Society, 99 2823-2833 (2016). [abstract]
- W. Sun and J. Du, “Structure, energetics, and electronic properties of stacking fault defects in ilmenite-structured ZnTiO3”, Modeling and Simulation in Materials Science and Engineering, 24 065015 (19pp) (2016). [abstract]
- J. Jitendra, R. Santos-Ortiz, W. Sun, J. Du, N. Shepherd, “Electro-optical performance of molybdenum oxide modified AZO anodes in OLEDs: a comparison to ITO”, Materials Express, 6 (3) 289-294 (2016). [abstract]
- X. Lu, J. J. Neeway, J. R. Ryan, J. Du, “Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses”, Journal of Non-Crystalline Solids, 452, 161-168 (2016). [abstract]
- Y. Tian, J. Du, X. Zu, W. Han, X. Yuan, W. Zhang, “UV-induced modification of fused silica, insights from reactive force field based molecular dynamics simulations”, AIP Advances, 6 095312 pp1-6 (2016). [abstract]
- J. M. Rimsza, J. Yeon, A.C.T. van Duin, and J. Du, “Water-nanoporous silica interactions: comparison of ReaxFF and ab initio based molecular dynamics simulations”, Journal of Physical Chemistry C, 12024803-24816 (2016). [abstract]
- L. Deng and J. Du, “Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses”, Journal of Non-Crystalline Solids, 453177-194 (2016). [abstract]
- J. Zhao, R. Ma, X. Chen, B. Kang, X. Qiao, J. Du, X. Fan, U. Ross, C. Roiland, A. Lotnyk, L. Kienle, and X. Zhang, “From phase separation to nano-crystallization in fluorosilicate glasses: structural design of highly luminescent glass-ceramics”, Journal of Physical Chemistry C, 120, 17726-17732 (2016). [abstract]
2015
- J. Rimsza, J. Du, “Surface reactions and structural evolution of organosilicate glass under Ar plasma bombardment”, Computational Material Science, 110 287-294 (2015). [abstract]
- J. Rimsza, J. Du, “ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica”, Journal of American Ceramic Society, 98 [12] 3748-3757 (2015). [abstract]
- S. Kapoor, Â. Semitela, A. Goel, Y. Xiang, J. Du, A. H. Lourenço, D. M. Sousa, P. L. Granja, J. M. F. Ferreira, “Understanding the composition-structure-bioactivity relationships in diopside (CaO•MgO•2SiO2)-tricalcium phosphate (3CaO•P2O5) glass system”, Acta Biomaterilia, 15, 210-226 (2015). [abstract]
- W. Sun, Y. Li, J. Jha, N. Shepherd, J. Du, “Effect of surface adsorption and non-stoichiometry on the workfunction of ZnO surfaces: a first principles study”, Journal of Applied Physics, 117, 165304 (2015). [abstract]
- J. Jha, R. Santos-Ortiz, J. Du, N. Shepherd, “The influence of MoOx gap states on hole injection from Aluminum doped Zinc Oxide with nanoscale MoOx surface layer anodes for OLEDs”, Journal of Applied Physics, 118 065304 (2015). [abstract]
- C. Chen, J. Du, “Lithium Ion Diffusion Mechanism in Lithium Lanthanum Titanate Solid-State Electrolytes from Atomistic Simulations”, Journal of American Ceramic Society, 98, 534-542 (2015). [abstract]
- Q. Sun, Y. Ye, T. Yang, L. Yang, S. Peng, X. Long, X. Zhou, X. Zu, J. Du, “ab initio study of intrinsic defects and diffusion behaviors in solid molecular hydrogens”, The European Physical Journal B, 88 [12] 1-8 (2015).
- Q. Liu, G. Wu, M. Wang, X. Zhao, and J. Du, “High second-order nonlinearity by p-n junction formation in plasma enhanced chemical vapor deposition deposited hydrogenated amorphous silicon thin films”, Applied Physics Letter, 106, 061905 (2015). [abstract]
- Y. Ye, L. Yang, T. Yang, J. Nie, S. Peng, X. Long, X. Zu, J. Du, “ab initio study of structural and mechanical property of solid molecular hydrogens”, The European Physical Journal B 88 161 1-8 (2015). [abstract]
2014
- L. B. Skinner, C. J. Benmore, J. K. R. Weber, J. Du, J. Neuefeind, S. K. Tumber, and J. B. Parise, “Low cation coordination in oxide melts”, Physical Review Letter, 112, 157801 (2014). [abstract]
- J. K. Jha, R. Santos-Ortiz , J. Du, N. D. Shepherd, “Semiconductor to metal transition in degenerate ZnO: Al films and the impact on its carrier scattering mechanisms and bandgap for OLED applications”, Journal of Materials Science: Material for Electronics, 25, 1492-1498 (2014). [abstract]
- J. K. R. Weber, C. J. Benmore, L. B. Skinner, J. Neuefeind, S. K. Tumber, G. Jennings, L. J. Santodonato, D. Jin, J. Du, J. B. Parise, “Measurements of liquid and glass structures using aerodynamic levitation and in-situ high energy X-ray and neutron scattering”, Journal of Non-Crystalline Solids, 383 49-51 (2014). [abstract]
- J. R. Rimsza, J. Du, “Structural and Mechanical Properties of Nano-porous Silica”, Journal of American Ceramic Society, 97, 772-2781 (2014). [abstract]
- W. Sun, V. Ageh, T. Scharf, J. Du, “Experimental and Computational Studies on Stacking Faults in Zinc Titanate”, Applied Physics Letter, 104, 241903 (2014). [abstract]
- R. Santos-Ortiz, J. K. Jha, W. Sun, G. Nyandoto, J. Du and N. D. Shepherd, “Defect structure and chemical bonding of p-type ZnO:Sb thin films prepared by pulsed laser deposition”, Semiconductor Science and Technology, 29, 115019 (6pp) (2014). [abstract]
- H. Kazi, J. Rimsza, J. Du, J. Kelber, “Ar ions and oxygen plasma interactions of amine terminated organosilicate glass (OSG): a combined experimental and ab initio simulations study”, Journal of Vacuum Science and Technology A, 32, 051301 (7pp) (2014). [abstract]
- L. Kokou, J. Du, “Short and medium range structures of Cerium Aluminophosphate Glasses: A Molecular Dynamics Study”, Journal of Non-Crystalline Solids, 403, 67-79 (2014). [abstract]
- G. Broglia, C. Mugoni, J. Du, C. Siligardi, M. Montorsi, “Lithium Vanado-Phosphate Glasses: Structure and Dynamics Properties Studied by Molecular Dynamics Simulations”, Journal of Non-Crystalline Solids, 403, 53-61 (2014). [abstract]
- J. Rimsza, J. Kelber, J. Du, “Mechanisms of oxygen plasma damage of amine and methyl terminated organosilicate low-k dielectrics from ab initio molecular dynamics simulations”, Journal of Physics D: Applied Physics, 47, 335204 (6pp) 2014. [abstract]
- H. Karimi, Y. Zhang, S. Cui, R. Ma, G. Li, Q. Wang, J. Zhao, X. Qiao, J. Du, X. Fan, Spectroscopic properties of Eu-doped oxynitride glass–ceramics for white light LEDs, Journal of Non-Crystalline Solids, 406, 119-126 (2014). [abstract]
2013
- M. Chaudhari, J. Tiley, R. Banerjee, J. Du, "Site preference and interaction energies of Co and Cr in gamma prime Ni3AI: a first-principles study”, Modelling and Simulation in Materials Science and Engineering, 21, 055006 (2013). [abstract]
- Y. Xiang, J. Du, L. B. Skinner, C. J. Benmore, A. W. Wren, D. J. Boyd and M. R. Towler, "Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study", RSC Advances, 3 5966-5978 (2013). [abstract]
- F. L. Pasquale, Y. Li, J. Du. J. Kelber, "Novel alloy polymers formed from ortho-carborane and benzene or pyridine", Journal of Physics Condensed Matter, 25 105801 (8pp) (2013). [abstract]
- Y. Xiang, J. Du, M. M. Smedskjaer, J. C. Mauro, “Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations”, Journal of Chemical Physics, 139, 044507 pp1-17 (2013).[abstract]
- Q. Liu, B. Poumellee, R. Cortes and J. Du, “Second harmonic generation in N-doped H:SiO2 films by poling under x-ray irradiation”, Journal of Physics D: Applied Physics, 46 (2013) 505102. [abstract]
- C. Zhu, C-C Chen, J. Du, M. R. Sawaya, M. C. Scott, P. Ercius, J. W. Ciston, and J. Miao, “Towards three-dimensional structural determination of amorphous materials at atomic resolution”, Physical Review B, 88, 100201(R) (2013).).[abstract]
2012
- L. B. Skinner, C. J. Benmore, J. K. R. Weber, S. Tumber, L. Lazareva, J. Neuefeind, L. Santodonato, J. Du, J. B. Parise, "Structure of Molten CaSiO3: Neutron Diffraction Isotope Substitution with Aerodynamic Levitation and Molecular Dynamics Study", Journal of Physical Chemistry B, 116 13439-13447 (2012). [abstract]
- C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C. C. Diogo, J. Lao, E. Jallot, J. Lacroix, J.-M. Nedelec, D. Iuga, J. V. Hanna, M. E. Smith, Y. Xiang, J. Du, and D. Laurencin, "87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses", Journal of American Chemical Society, 134 12611-12628 (2012). [abstract]
- M. Chaudhari and J. Du, "Reaction mechanisms of oxygen plasma interaction with organosilicate low-k materials containing organic crosslinking groups", Journal of Vacuum Science and Technology A, 30061302 (7pp) (2012). [abstract]
- J. Du and Y. Xiang, "Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses", Journal of Non-Crystalline Solids, 358 1059-1071 (2012). [abstract]
- F-L Kuo, Y. Li, M. Solomon, J. Du and N. D. Shepherd, "Work function tuning of zinc oxide films by argon sputtering and oxygen plasma: an experimental and computational study", Journal of Physics D Applied Physics, 45 065301 (7pp) (2012). [abstract]
- Q. Liu and J. Du, "Origin of thermally induced second harmonic generation in PbO–B2O3 glasses," Optical Letters 37 860-862 (2012). [abstract]
- J. Du, R. Devanathan, L. René Corrales, W. J. Weber, "First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs", Computational and Theoretical Chemistry, 987 62-70 (2012). [abstract]
- J. Mauro and J. Du, "Achieving long time scale simulations of glass-forming systems", Computational and Theoretical Chemistry, 987 122–133 (2012). [abstract]
- M. Chaudhari, A. Singh, P. Gopal, S. Nag, G.B. Viswanathan, J. Tiley, R. Banerjee and J. Du, "Site occupancy of chromium in the γ'-Ni3Al phase of nickel-based superalloys: a combined 3D atom probe and first-principles study", Philosophical Magazine Letters, 92 495-506 (2012). [abstract]
- L. Kokou, J. Du, "Rare Earth Ion Clustering Behavior in Europium Doped Silicate Glasses: Simulation Size and Glass Structure Effect", Journal of Non-Crystalline Solids, 358 3408-2417 (2012). [abstract]
- J. Du and C.-H. Chen, "Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals", Journal of Non-Crystalline Solids, 358 3531-3538 (2012).[abstract]
2011
- J. A. Johnson, C. J. Benmore, D. Holland, J. Du, B. Beuneu and A. Mekki, "Influence of Rare-earth Ions on SiO2–Na2O–RE2O3 Glass Structure", Journal of Physics: Condensed Matter, 23 065404 (13pp) (2011). [abstract]
- Y. Xiang and J. Du, "Effect of Strontium Substitution on the Structure of 45S5 Bioglasses", Chemistry of Materials, 23 2703-2717 (2011). [abstract]
- J. Du, L. Kokou, J. R. Rygel, Y. Chen, C. Pantano, R. Woodman and J. Belcher, "Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulations", Journal of American Ceramic Society, 94 2393-2401 (2011). [abstract]
- M. Chaudhari and J. Du, "Reaction mechanisms of thermal atomic oxygen interaction with organosilicate low k dielectric materials from ab initio molecular dynamics simulations", Journal of Vacuum Science and Technology A, 29 031303 (6pp) (2011). [abstract]
- J. Du and L. Kokou, "Europium Environment and Clustering in Europium Doped Silica and Sodium Silicate Glasses", Journal of Non-Crystalline Solids, 357 2235-2240 (2011). [abstract]
- J. L. Rygel, Y. Chen, C. G. Pantano, J. Du, L. Kokou, R. Woodman, and J. Belcher, "Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses", Journal of American Ceramic Society, 942442-2451 (2011). [abstract]
2010
- K. S. Raines, S. Salha, R. L. Sandberg, H. Jiang, J. A. Rodriguez, B. P. Fahimian, H. C. Kapteyn, J. Du and J. Miao, "Three-dimensional Structure Determination from a Single View", Nature 463, 214-217 (2010, DOI:10.1038/nature08705). [abstract]
- D. Mei, J. Du and M. Neurock, "First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions", Industrial and Engineering Chemical Research, 49, 10364–10373 (2010). [abstract]
- J. Y. Hwang, A. R. P. Singh, M. Chaudhari, J. Tiley, Y. Zhu, J. Du, and R. Banerjee, "Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes", Journal of Physical Chemistry C, 114 10424-10429 (2010). [abstract]
- J. Du and P. Kroll, "Electronic structure and interfacial properties of germanium nano-clusters embedded in amorphous silica", Journal of Non-Crystalline Solids, 356, 2448-2453, (2010). [abstract]
- C.J. Benmore, J.K.R. Weber, M.C. Wilding, J. Du and J.B. Parise, "Temperature dependent structural heterogeneity in calcium silicate liquids", Physical Review B, 82, 224202 (6pp) (2010). [abstract]
2009
- M. Chaudhari, J. Du, S. Behera, S. Manandhar, S. Gaddam, and J. Kelber, "Fundamental mechanisms of oxygen plasma-induced damage of ultralow-k organosilicate materials: The role of thermal 3P atomic oxygen", Applied Physics Letter, 94 204102 (3pp) (2009). [abstract]
- J. Du, C. Benmore, L. R. Corrales, R. Hart, R. Weber, "A molecular dynamics simulation interpretation of neutron and x-ray diffraction measurements on single phase Y2O3–Al2O3 glasses", Journal of Physics Condensed Matter, 21 205102 (9pp) (2009). [abstract]
- J. Du, "Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses", Journal of American Ceramic Society, 92 87-95 (2009). [abstract]
- J. Du, "Molecular Dynamics Simulations of Displacement Cascades in Single and Polycrystalline Zirconia", American Institute of Physics Conference Proceeding, Vol. 1099, 981-984 (2009). [abstract]
2007
- F. Gao, J. Du, E. J. Bylaska, M. Posselt, W. J. Weber, "ab initio atomic simulations of antisite pair recovery in cubic silicon carbide", Applied Physics Letters, 90 221915 (2007). [abstract]
- J. Du and L. R. Corrales, K. Tsemekhman, J. Bylaska, "Electron, Hole and Exciton Self-trapping in Germanium-doped Silica Glass from DFT Calculations with Self-interaction Correction", Nuclear Instruments and Methods in Physics Research B, 255 188-194 (2007). [abstract]
- J. Du and L. R. Corrales, "Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data", Journal of Non-Crystalline Solids, 353 210-214 (2007). [abstract]
- J. Du and L. R. Corrales, "Erbium Implantation in Silica Glass Studied by Molecular Dynamics Simulation", Nuclear Instruments and Methods in Physics Research B, 255 177-182 (2007). [abstract]
- R. Devanathan, P. Durham, J. Du, L. R. Corrales, E. M. Bringa, "Molecular Dynamics Simulation of Amorphization of Forsterite by Cosmic Rays", Nuclear Instruments and Methods in Physics Research B, 255 172-176 (2007). [abstract]
2006
- J. Du, R. Devanathan, L. R. Corrales, W. J. Webber, and A. N. Cormack, "Short- and Medium-range Structure of Amorphous Zircon from Molecular Dynamics Simulations", Physical Review B, 74 214204 (2006). [abstract]
- J. Du and L. R. Corrales, "Characterization of the Structural and Electronic Properties of Crystalline Lithium Silicates from DFT Calculations", Journal of Physical Chemistry B, 110 (45) 22346-22352 (2006). [abstract]
- J. Du and L. R. Corrales, "ab initio Molecular Dynamics Study of the Structure, Dynamics, and Electronic Properties of Lithium Disilicate Melt and Glass", Journal of Chemical Physics, 125 114702 (2006). [abstract]
- J. Du and L. R. Corrales, "Compositional Dependence of the First Sharp Diffraction Peaks of Alkali Silicate Glasses", Journal of Non-Crystalline Solids, 352 3255-3269 (2006). [abstract]
- L. R. Corrales and J. Du, "Characterization of Ion Distributions near the Surface of Sodium Containing and Sodium Depleted Calcium Aluminosilicate Glass Melts", Journal of American Ceramic Society, 8936-41 (2006). [abstract]
2005
- L. R. Corrales and J. Du, "Thermal Kinetics of Glass Simulations", Physics and Chemistry of Glasses, 46420-424 (2005). [abstract]
- J. Du and L. R. Corrales, "The First Sharp Diffraction Peaks in Silicate Glasses: Structure and Scattering Length Dependence", Physical Review B, 72 092201 (2005). [abstract]
- J. Du and A. N. Cormack, "Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surface,"Journal of American Ceramic Society, 88 2532-2539 (2005). [abstract]
- J. Du and A. N. Cormack, "The Structure of Erbium Doped Sodium Silicate Glasses,"Journal of Non-Crystalline Solids, 351 2263-2276 (2005). [abstract]
- J. Walker, A. Michtich, J. Du, N. Karkare, S. Saha, "A Bioglass Based Bone Substitute Material: A Preliminary Study". International Journal of Medical Implants and Devices, 1, 35-38 (2005).
2004 and earlier
- J. Du and A. N. Cormack, "The Medium Range Structure of Sodium Silicate Glasses," Journal of Non-Crystalline Solids, 349 66-79 (2004). [abstract]
- N. Cormack, J. Du, and T. R. Zeitler, "Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Journal of Non-Crystalline Solids, 323 147-154 (2003). [abstract]
- J. Du and A. N. Cormack, "Structure Study of Rare Earth Doped Vitreous Silica by Molecular Dynamics Simulation," Radiation Effects & Defects in Solids, 157 789-794 (2002). [abstract]
- N. Cormack, J. Du, and Z. R. Todd, "Alkali Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Physical Chemistry and Chemical Physics, 4 3193-3197 (2002). [abstract]
- M. Montorsi, C. Leonelli, M. C. Menziani, J. Du, and A. N. Cormack, "Molecular Dynamics Study of Zirconia Containing Glasses," Physics and Chemistry of Glasses, 43 [2] 137-142 (2002). [abstract]
- N. Cormack and J. Du, "Molecular Dynamics Simulation of Soda-Lime-Silicate Glasses," Journal of Non-Crystalline Solids, 293-295 283-289 (2001). [abstract]
- J. Yu, X. Zhao, J. Du, and W. Chen, "Preparation, Microstructure and Photocatalytic Activity of the Porous TiO2 Anatase Coating by Sol-Gel Processing," Journal of Sol-Gel Science and Technology, 17 [2] 163-171 (2000). [abstract]
- J. Du, W. Lin, and X. Zhao, "The Preparation and Optical Properties of Silver Containing Polarizing Glasses," Acta Optica Sinica, 19 [5] 689-693 (1999). [abstract]
- J. Zhang, J. Du, X. Zhao, and K. Xie, "Structure Study of Ge-As-Te Glass by X-Ray Diffraction and Reverse Monte Carlo Computer Simulation," Journal of Inorganic Materials, 14 [3] 23-26 (1999).
- J. Du, J. Zhang, and X. Zhao, "Structural Study of Chalcogenide Glasses by Reverse Monte Carlo Computer Simulation," Chinese Journal of Materials Research, 12 [2] 191-194 (1998).