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119. J. Yan, S. Inaba, W. Lu, Y. Bao, Y. Sun, J. Li, M. Iwaya, K. Huang, J. Kang, T. Takeuchi, R. Zhang, S. Kamiyama "Characterizations and modeling of grown MQS nanowires with GaInN/GaN superlattice structures", Cryst. Growth Des. 25, 639–649 (2025) [link]
118. Y. Xiang, M. Wang, Y. Lin, Y. Zhao, S. Wu, Y. Sun, Z.-Z. Zhu, X. Cao "Theoretical Investigation of Two-Dimensional FeC4 Structures with Surface Van Hove Singularity for Electrochemical Nitric Oxide Reduction Reaction", J. Phys. Chem. Lett. 16, 475–482 (2025) [link]
117. Z. Wu, Y. You, F. Zhang, T.-Y. Lü, X. Cao, Y. Sun, Z.-Z. Zhu, S. Wu "Elastic softening and defect-mediated diffusion in superionic Li2O revealed by molecular dynamics", Phys. Rev. B 112, 184106 (2025) [link]
116. X. Huang, B. Xu, Y. Sun, Z. Liang, C. Zhan, J. Du, X.-K. Wei, J. Feng, Y. Li, Y. Ji, Q. Shao, X. Huang "Phase rearrangement induced atomic replacement towards customizing noble metal intermetallics", J. Am. Chem. Soc. in press (2025) [link]
115. S. Chen, P. Oftedahl, Z. Zhang, Z. Wu, J. Jiang, V. Antropov, J. V. Zaikina, S. Q. Wu, K.-M. Ho, Y. Sun "Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels", Phys. Rev. Materials 9, 105403 (2025) [link]
114. Z. Zhang, E. H. Gamage, G. Amobi, S. Pradhan, A. Kutepov, K. D. Belashchenko, Y. Sun, K. Kovnir, V. Antropov, "Discovery and synthesis of a family of boride altermagnets", J. Am. Chem. Soc. 147, 30117–30135 (2025) [link]
113. Y. You, D. Zhang, Y. Liu, X. Cao, T.-Y. Lv, Y. Sun, Z.-Z. Zhu, S.Q. Wu, "Interface amorphization - driven fracture toughness improvement and charge redistribution for dendrite suppression", ACS Appl. Mater. Interfaces 17, 32163−32169 (2025) [link]
112. T. Wan, Y. Sun, R. M. Wentzcovitch, "Spin state of iron in I-42d-type Mg2SiO4 at ultra-high pressures", Phys. Rev. B 111, 245105 (2025) [link]
111. L. Wei, Z. Wu, K.-M. Ho, R.M. Wentzcovitch, Y. Sun, "The Fe-Ni phase diagram and the Earth's inner core structure", Sci. Adv. 11, eadu1998 (2025) [link]
110. Y. You, D. Zhang, Z. Wu, T.-Y. Lv, X. Cao, Y. Sun, Z.-Z. Zhu, S.Q. Wu, "Grain boundary amorphization as a strategy to mitigate lithium dendrite growth in solid-state batteries", Nature Comm. 16, 4630 (2025) [link]
109. J. Yang, J. Wu, J. Li, C. Zhou, Y. Sun, Z. Chen, S. Liu, "Theoretical Lower Limit of Coercive Field in Ferroelectric Hafnia", Phys. Rev. X 15, 021042 (2025) [link]
108. Y. Hu, W. Lu, J. Yan, Y. Sun, G. Lin, W. Huang, K. Huang, C. Li, S. Kamiyama, S. Chen, "Unveiling migration mechanisms of Mg and Sc atoms at ScAlMgO4-GaN interfaces", Surf. Interfaces 64, 106401 (2025) [link]
107. Y. Wang, Y. Sun, Z. J. Ding, "An Improved Quantum Algorithm of the Multislice Method", iScience 28, 112165 (2025) [link]
106. C. Gao, K.-M. Ho, R.M. Wentzcovitch, Y. Sun, "Understanding the two-step nucleation of iron at Earth’s inner core conditions: a comparative molecular dynamics study", Phys. Rev. B 111, 134104 (2025) [link]
105. Q. Wang, J. Chen, S. Chen, D. Zhou, Y. Du, Y. Ji, Y. Xiong, J. Ke, W. Zhu, Y. Wang, D. Gao, W.-H. Huang, C.-W. Pao, Y. Sun, Y. Li, M. Shao, Z. Hu, X. Huang, Q. Shao, "2D Metastable-Phase Hafnium Oxide Triggers Hydrogen Spillover for Boosting Hydrogen Production", Adv. Mater. 2415978 (2025) [link]
104. R. Wang, F. Zheng, Z. Zhang, S. Wu, H. Dong, C.-Z. Wang, V. Antropov, Y. Sun, K.-M. Ho, "Anticorrelation between electron-phonon coupling strength and stability of ternary metal diborides", Phys. Rev. B 111, 014104 (2025) [link]
103. P. Chen, Z. Wu, Y. Sun, T.-Y. Lü, X. Cao, Z. Zhu, S. Wu, "High-temperature superconductivity of ternary Ca4BxC23-x clathrates at moderate pressure", Phys. Rev. B 110, 214106 (2024) [link]
102. A. Mantravadi, B.C. Weaver, S. Chen, S. Mukta, Y. Abusa, A. Sarkar, Y. Sun, Y. Mudryk, A. Gundlach-Graham, K.-M. Ho, O.I. Lebedev, J.V. Zaikina, "When van der Waals Met Kagome: A 2D Antimonide with a Vanadium-Kagome Network", J. Am. Chem. Soc. 146, 26786−26800 (2024) [link]
101. P. Oftedahl, N. J. Parvez, Z. Zhang, Y. Sun, V. Antropov, J. Q. Xiao, J.V. Zaikina, "Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network", Chem. Mater. 36, 9834–9847 (2024) [link]
100. S. Chen, F. Zheng, Z. Zhang, S. Wu, K.-M. Ho, V. Antropov, Y. Sun, "Computational electron–phonon superconductivity: from theoretical physics to material science", J. Phys.: Condens. Matter. 37, 023002 (2025) [link]
99. C. Gao, K.-M. Ho, Y. Sun, "Progress in the study of the composition, structure and nucleation of the Earth′s core", Bulletin of Mineralogy, Petrology and Geochemistry 43 (2024) [link]
98. F. Wu, S. Wu, C.-Z. Wang, K.-M. Ho, R. M. Wentzcovitch, Y. Sun, "Melting temperature of iron under the Earth’s inner core condition from deep machine learning", Geosci. Front. 15, 101925 (2024) [link]
97. Z. Zhang, S. Chen, F. Zheng, V. Antropov, Y. Sun, K.-M. Ho, "Accelerated Exploration of Empty Material Compositional Space:Mg−Fe−B Ternary Metal Borides", J. Am. Chem. Soc. 146, 33179–33192 (2024) [link]
96. C. Luo, Y. Sun, and R. M. Wentzcovitch, "Elasticity and acoustic velocities of δ-AlOOH at extreme conditions: A methodology assessment", Phys. Rev. Materials 8, 103601 (2024) [link]
95. Y. C. Wang, Y. Sun, Z. J. Ding, "A quantum algorithm of multislice method", Results in Physics 62, 107834 (2024) [link]
94. Z. Zhang, A. P. Porter, Y. Sun, K. D. Belashchenko, G. Viswanathan, A. Sarkar, E. H. Gamage, K. Kovnir, K.-M. Ho, and V. Antropov, "Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides", J. Am. Chem. Soc. 146, 16878–16891 (2024) [link]
93. F. Wu, Y. Sun, T. Wan, S.Q. Wu and R. Wentzcovitch, "Deep-learning-based prediction of the tetragonal→cubic transition in davemaoite", Geophys. Res. Lett. 51, e2023GL108012 (2024) [link]
92. D. Zhang, Y. You, F. Wu, X. Ca, T.Y. Lu, Y. Sun, Z. Zhu, S. Wu "Exploring the relationship between composition and Li-ion conductivity in amorphous Li-La-Zr-O system" ACS Mater. Lett. 6, 1849–1855 (2024) [link]
91. Y. You, D. Zhang, F. Wu, X. Cao, Y. Sun, Z. Zhu, S. Wu "Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions" npj Comput. Mater. 10, 57 (2024) [link]
90. F. Zheng, Z. Zhang, S. Wu, Q. Lin, R. Wang, Y. Fang, C.-Z. Wang, V. Antropov, Y. Sun, K.-M. Ho "Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra" Mater. Today Phys. 42, 101374 (2024) [link]
89. S. Chen, Z. Wu, Z. Zhang, S.Q. Wu, K.-M. Ho, V. Antropov and Y. Sun "High-throughput screening for boride superconductors" Inorg. Chem. 63, 8654–8663 (2024) [link]
88. C. Luo, Y. Sun, R. M. Wentzcovitch "High throughput sampling of phase space with deep learning potentials: δ-AlOOH at geophysical conditions" Phys. Rev. Research 6, 013292(2024) [link]
87. T. Wan, C. Luo, Y. Sun, R. M. Wentzcovitch "Thermoelastic properties of bridgmanite using Deep Potential Molecular Dynamics" Phys. Rev. B 109, 094101 (2024) [link]
86. Y. Sun, M. I. Mendelev, F. Zhang, X. Liu, B. Da, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho "Unveiling the effect of Ni on the formation and structure of Earth's inner core" Proc. Natl. Acad. Sci. U.S.A. 121, e2316477121 (2024) [link]
85. B.-Y. Yu, Y. Sun, X. Cao, Z.-Z. Zhu, S. Wu "Strain effects on the lattice thermal conductivity of monolayer CrOCl: A first-principles study" Mater. Today Comm. 38, 107665 (2024) [link]
84. F. Zheng, Y. Sun, R. Wang, Y. Fang, F. Zhang, S. Wu, Q. Lin, C.-Z. Wang,V. Antropov, K.-M. Ho "Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening" Phys. Chem. Chem. Phys. 25, 32594 (2023) [link]
83. Y. Sun, K.-M. Ho, V. Antropov "Metallization and Spin Fluctuations in Cu-doped Lead Apatite" Phys. Rev. Materials 7, 114804 (2023) [link]
82. Y. Fang, Y. Sun, R. Wang, F. Zheng, F. Zhang, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho "Structural prediction of Fe-Mg-O compounds at Super-Earth's pressures" Phys. Rev. Materials 7, 113602 (2023) [link]
81. Z. Wu, Y. Sun, F. Zheng, V. Antropov, K.-M. Ho, S. Wu "Effect of Doping on the Phase Stability and Superconductivity in LaH10" Phys. Rev. Materials 7, L101801 (2023) [link]
80. Y. Sun, Z. Zhang, A. Porter, K. Kovnir, K.-M. Ho, V. Antropov "Prediction of Van Hove singularity systems in ternary borides" npj Comput. Mater. 9, 204 (2023) [link]
79. X. Liu, D. Lu, Z. Hou, K. Nagat, B. Da, H. Yoshikaw, S. Tanum, Y. Sun and Z. Ding "Establishment and validation of an electron inelastic mean free path database for narrow bandgap inorganic compounds with a machine learning approach" Phys. Chem. Chem. Phys. 25, 17923-17942 (2023) [link]
78. L. Gao, Y. Sun, and H.-B. Yu "Mobility percolation as a source of Johari-Goldstein relaxation in glasse" Phys. Rev. B 108, 014201 (2023) [link]
77. B. Da, L. Cheng, X. Liu, K. Shigeto, K. Tsukagoshi, T. Nabatame, Z. Ding, Y. Sun, J. Hu, J. Liu, D. Tang, H. Zhang, Z. Gao, H. Guo, H. Yoshikawa and S. Tanuma "Cylindrically symmetric rotating crystals observed in crystallization process of InSiO film" Sci. Technol. Adv. Mater.: Method 3, 2230870 (2023) [link]
76. Y. Sun, F. Zhang, S.Q. Wu, V. Antropov, K.M. Ho "Effect of nitrogen doping and pressure on the stability of LuH3" Phys. Rev. B 108, L020101 (2023) Editors' Suggestion [link]
75. Z. Y. Zhou, Y. Sun, L. Gao, Y.-J. Wang, H.-B. Yu "Fundamental links between shear transformation, β relaxation, and string-like motion in metallic glasses" Acta Mater. 246, 118701 (2023) [link]
74. Z. Zhang, Y. Sun, R. M. Wentzcovitch "PBE-GGA predicts the B8-B2 phase boundary of FeO at Earth's core conditions" Proc. Natl. Acad. Sci. U.S.A. 120, e2304726120 (2023) [link]
73. L. Tang, C. Zhang, Y. Sun, K.-M. Ho, R. Wentzcovitch, C.Z. Wang "Structure and dynamics of Fe90Si3O7 liquids close to Earth's liquid core conditions" Phys. Rev. B 108, 064104 (2023) [link]
72. Y. Sun, M. I. Mendelev, F. Zhang, X. Liu, B. Da, C.-Z. Wang, R. M. Wentzcovitch, and K.-M. Ho "Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition" Geophys. Res. Lett. 50, e2022GL102447 (2023) Editors' Suggestion [link, news1, news2]
71. F. Zheng, Y. Sun, R. Wang, Y Fang, F. Zhang, S. Wu, C.Z. Wang, V. Antropov, K.-M. Ho "Superconductivity in Li-B-C system at 100 GPa" Phys. Rev. B 107, 014508 (2023) [link]
70. J. Liu, Y. Sun, C. Lv, F. Zhang, S. Fu, V. B. Prakapenka, C.-Z. Wang, K.-M. Ho, J.-F. Lin, R. M. Wentzcovitch "Iron-rich Fe–O compounds at Earth’s core pressures" The Innovation 4, 100354 (2023) [link]
69. L. Zhang, Y. Sun, Y. Jiang, B. Da, J. Du, S. Wang, S. Qi, Z. Yang, L. Zhang and J. He "Transparent fluoride glass-ceramics with phase-selective crystallization for middle IR photonics" J. Mater. Chem. C 10, 12947-12956 (2022) [link]
68. R. Wang, Y. Sun, F. Zhang, F. Zheng, Y. Fang, S. Wu, H. Dong, C.-Z. Wang, V. Antropov, K.-M. Ho "High-throughput screening of strong electron-phonon couplings in ternary metal diborides" Inorg. Chem. 61, 18154–18161 (2022) [link]
67. Y. Sun, F. Zhang, C.-Z. Wang, K.-M. Ho, I. I. Mazin, and V. Antropov "Electron-phonon coupling strength from ab initio frozen-phonon approach" Phys. Rev. Materials 6, 074801 (2022) [link]
66. C. Zhang, L. Tang, Y. Sun, K.-M. Ho, R. M. Wentzcovitch, and C.-Z. Wang "A deep machine learning potential for atomistic simulation of Fe-Si-O systems under Earth's outer core conditions" Phys. Rev. Materials 6, 063802 (2022) [link]
65. F. Zheng, Y. Sun, R. Wang, Y. Fang, Feng Zhang, S.Q. Wu, C.-Z. Wang, R.M. Wentzcovitch, and K.-M. Ho "Structure and motifs of iron oxides from 1 to 3 TPa" Phys. Rev. Materials 6, 043602 (2022) [link]
64. Y. Sun, J. Zhuang, R. M. Wentzcovitch "Thermodynamics of spin crossover in ferropericlase: an improved LDA+Usc calculation" Electron. Struct. 4, 014008 (2022) [link]
63. T. Wan, Y. Sun, R. M. Wentzcovitch "Intermediate spin state and the B1-B2 transition in ferropericlase" Phys. Rev. Research 4, 023078 (2022) [link]
62. Y. Sun, F. Zhang, Mikhail I. Mendelev, R.M. Wentzcovitch, and K.-M. Ho "Two-step nucleation of the Earth's inner core" Proc. Natl. Acad. Sci. U.S.A. 119, e2113059119 (2022) [link]
61. Y. Fang, Y. Sun, R. Wang, F. Zheng, S.Q. Wu, C.-Z. Wang, R.M. Wentzcovitch, and K.-M. Ho "Unconventional iron-magnesium compounds at terapascal pressures" Phys. Rev. B 104, 144109 (2021) [link]
60. R. Wang, Y. Sun, R.M. Wentzcovitch, F. Zheng, Y. Fang, S.Q. Wu, Z. Lin, C.-Z. Wang, and K.-M. Ho "Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth's core pressures" New J. Phys. 23, 063050 (2021) [link]
59. W. Zhang, B. Balasubramanian, Y. Sun, A. Ullah, R. Skomski, R. Pahari, S.R. Valloppilly, X.Z. Li, C.Z. Wang, K.M. Ho, D.J. Sellmyer “Magnetism and topological Hall effect in antiferromagnetic Ru2MnSn-based Heusler compounds” J. Magn. Magn. Mater. 537, 168104 (2021) [link]
58. F. Meng, Y. Sun, F. Zhang, B. Da, C.-Z. Wang, M.J. Kramer, K.-M. Ho and D.B. Sun "Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon" Phys. Rev. Materials 5, 043402 (2021) [link]
57. Z.-Y. Zhou, Q. Chen, Y. Sun, and H.-B. Yu "Unveiling correlation between alpha2 relaxation and yielding behavior in metallic glass" Phys. Rev. B 103, 094117 (2021) [link]
56. G. Bhaskar, V. Gvozdetskyi, M. Batuk, K. M. Wiaderek, Y. Sun, R. Wang, C. Zhang, S. L. Carnahan, X. Wu, R. A. Ribeiro, S. L. Bud’ko, P. C. Canfield, W. Huang, A. J. Rossini, C.-Z. Wang, K.-M. Ho, J. Hadermann and J. V. Zaikina "Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene" J. Am. Chem. Soc. 143, 11, 4213–4223 (2021) Editors' Suggestion [link]
55. X. Liu, L. Yang, Z. Hou, B. Da, K. Nagata, H. Yoshikawa, S. Tanuma, Y. Sun and Z. Ding "Machine learning approach for the prediction of electron inelastic mean free paths" Phys. Rev. Materials 5, 033802 (2021) [link]
54. C. Zhang, Y. Sun, H.-D. Wang, F. Zhang, T.-Q. Wen, K.-M. Ho, and C.-Z. Wang "Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential" J. Phys. Chem. C 125, 5, 3127–3133 (2021) [link]
53. V. Gvozdetskyi, Y. Sun, X. Zhao, G. Bhaskar, S. L. Carnahan, C. P. Harmer, F. Zhang, R. Ribeiro, P. Canfield, A. J. Rossini, C. Z. Wang, K. M. Ho and J. V. Zaikina "Lithium Nickel Borides: evolution of MBene layers driven by Li pressure" Inorg. Chem. Front. 8, 1675 (2021) [link]
52. M. Sakurai, R. Wang, T. Liao, C. Zhang, H. Sun, Y. Sun, H. Wang, X. Zhao, S. Wang, B. Balasubramanian, X. Xu, D. J. Sellmyer, V. Antropov, J. Zhang, C.Z. Wang, K.M. Ho and J. R. Chelikowsky "Discovering rare-earth-free magnetic materials through the development of a database" Phys. Rev. Materials 4, 114408 (2020) Editors' Suggestion [link]
51. C. Zhang, Y. Sun, F. Zhang, K.-M. Ho and C.-Z. Wang "An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm" J. Appl. Phys. 128, 055112 (2020) [link]
50. Y. Sun, Y.-X. Yao, M. C. Nguyen, C.-Z. Wang, K.-M. Ho and V. Antropov "Spatial decomposition of magnetic anisotropy in magnets: application for doped Fe16N2" Phys. Rev. B 102, 134429 (2020) [link]
49. X. Fan, Y. Sun, C.-Z. Wang, K.-M. Ho, M.S. Altman and L. Huang "Unveiling the medium-range order in glass models and its role in glass formation" Phys. Rev. B 101, 214104 (2020) [link]
48. S. Ren, Y. Sun, F. Zhang, A. Travesset, C.-Z. Wang and K.-M. Ho "Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model" ACS Nano 14, 6795 (2020) [link]
47. Y. Sun, M. Cococcioni and R.M. Wentzcovitch "LDA+Usc calculations of phase relations in FeO" Phys. Rev. Materials 4, 063605 (2020). [link]
46. B. Da, Y. Sun, Z.F. Hou, J.W. Liu, N.T. Cuong, K. Tsukagoshi , H. Yoshikawa, S. Tanuma, J. Hu, Z.S. Gao and Z.J. Ding "Measurement of the low-energy electron inelastic mean free path in monolayer graphene" Phys. Rev. Applied 13, 044055 (2020). [link]
45. R. Wang, Y. Sun, V. Gvozdetskyi, X. Zhao, F. Zhang, L.-H. Xu, J.V. Zaikina, Z. Lin, C.-Z. Wang and K.-M. Ho "Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm" J. Appl. Phys. 127, 094902 (2020). Featured [link]
44. V. Gvozdetskyi, B. Owens-Baird, S. Hong, T. Cox, G. Bhaskar, C. Harmer, Y. Sun, F. Zhang, C.Z. Wang, K.M. Ho and J. V. Zaikina "From NaZn4Sb3 to HT-Na1–xZn4–ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties" Chem. Mater. 31, 8695 (2019). [link]
43. M. I. Mendelev, Y. Sun, F. Zhang, C. Z. Wang and K. M. Ho "Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys" J. Chem. Phys. 151, 214502 (2019). [link]
42. T. Wen, C.Z. Wang, M.J. Kramer, Y. Sun, B. Ye, H. Wang, X. Liu, C. Zhang, F. Zhang, K.M. Ho and N. Wang "Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds" Phys. Rev. B 100, 174101 (2019). [link]
41. M.H. Yang, B. Cai, Y. Sun, F. Zhang, Y.F. Wang, C.Z. Wang and K.M. Ho "Microstructure evolution during near-Tg annealing and its effect on shear banding in model alloys" Phys. Rev. Materials 3, 125602 (2019). [link]
40. X. Liu, Z.F. Hou, B. Da, H. Yoshikawa, S. Tanuma, Y. Sun and Z.J. Ding "Unveiling the principle descriptor for predicting the electron inelastic mean free path based on a machine learning framework" Sci. Technol. Adv. Mater. 20, 1090 (2019). [link]
39. R. Wang, Y. Sun, V. Antropov, Z. Lin, C.Z. Wang, K.M. Ho "Theoretical prediction of a highly responsive material: Spin fluctuations and superconductivity in FeNiB2 system" Appl. Phys. Lett. 115, 182601 (2019). [link]
38. Y. Sun, S.-X. Peng, Q. Yang, F. Zhang, M.-H. Yang, C.Z. Wang, K.M. Ho and H.-B. Yu "Predicting Complex Relaxation Processes in Metallic Glass" Phys. Rev. Lett. 123, 105701 (2019). [link]
37. Y. Sun, F. Zhang, H. Song, M.I. Mendelev, C.Z. Wang and K.M. Ho "Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory" J. Phys. Chem. C 123, 6685-6692 (2019). [link]
36. Z. Ye, F. Meng, F. Zhang, Y. Sun, L. Yang, S. H. Zhou, R. E. Napolitano, M.I. Mendelev, R.T. Ott, M.J. Kramer, C.Z. Wang and K.M. Ho "Observation of Al41Sm5: new evidence for structural hierarchy in Al-Sm alloys" Sci. Rep. 9, 6692 (2019). [link]
35. Y. Sun, F. Zhang, L. Yang, H. Song, M.I. Mendelev, C.Z. Wang and K.M. Ho "Effects of dopants on the glass forming ability in Al-based metallic alloy" Phys. Rev. Materials 3, 023404 (2019). [link]
34. Y. Sun, F. Zhang, H. Song, M.I. Mendelev, C.Z. Wang and K.M. Ho "Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation" J. Chem. Phys. 149, 174501 (2018). [link]
33. S. Ren, Y. Sun, F. Zhang, A. Travesset, C.Z. Wang and K.M. Ho "Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models" Soft Matter 14, 9185-9193 (2018). [link]
32. H.-B. Yu , M.-H. Yang , Y. Sun, F. Zhang, J.-B. Liu, C.Z. Wang, K.M. Ho, R. Richert and K. Samwer "Fundamental Link between beta Relaxation, Excess Wings, and Cage-Breaking in Metallic Glasses" J. Phys. Chem. Lett. 9, 5877 (2018). [link]
31. Y. Sun, F. Zhang, L. Yang, Z. Ye, H. Song, M.I. Mendelev, C.Z. Wang and K.M. Ho "Effect of Samarium doping on the nucleation of fcc-Aluminum in undercooled liquids" Scr. Mater. 154, 202 (2018). [link]
30. M.I. Mendelev, F. Zhang, H. Song, Y. Sun, C. Z. Wang, and K. M. Ho "Molecular dynamics simulation of the solid-liquid interface migration in terbium" J. Chem. Phys. 148, 214705 (2018). [link]
29. L. Yang, F. Zhang, F.Q. Meng, L. Zhou,Y. Sun, X. Zhao, Z. Ye, M.J. Kramer, C.Z. Wang and K.M. Ho "Spatially-correlated site occupancy in the nonstoichiometric meta-stable epsilon-Al60Sm11 phase during devitrification of Al-10.2 at.% Sm glasses" Acta Mater. 159, 97 (2018). [link]
28. L. Yang, Y. Sun, Z. Ye, F. Zhang, M.I. Mendelev, C.Z. Wang and K.M. Ho "A self-contained algorithm for determination of solid-liquid equilibria in an alloy system" Comput. Mater. Sci. 150, 353-357 (2018). [link]
27. X. Lv, Z. Ye, Y. Sun, F. Zhang, L. Yang, Z. Lin, C.Z. Wang and K.M. Ho "A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases" Philos. Mag. Lett. 98, 27 (2018). [link]
26. L. Tang, T.Q. Wen, N. Wang, Y. Sun, F. Zhang, Z.J. Yang, K.M. Ho and C.Z. Wang "Structural and chemical orders in Ni64.5Zr35.5 Metallic Glass by Molecular Dynamics Simulation" Phys. Rev. Mater. 2, 033601 (2018).[link]
25. H. Song, Y. Sun, C.Z. Wang, K.M. Ho and M.I. Mendelev "Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor" Phys. Rev. Mater. 2, 023401 (2018).[link]
24. Y. Sun, H. Song, F. Zhang, L. Yang, Z. Ye, M.I. Mendelev, C.Z. Wang and K.M. Ho "Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach" Phys. Rev. Lett. 120, 085703 (2018).[link]
23. F. Zhang, Y. Sun, X.D. Wang, Q.P. Cao, J.Z. Jiang, C.Z. Wang and K.M. Ho "Structural connection between gallium crystals and near-Tm liquids under ambient pressure" Scr. Mater. 143, 86-89 (2018).[link]
22. T. Wen, Y. Sun, B. Ye, L. Tang, Z. Yang, K.M. Ho, C.Z. Wang and N. Wang "Cooling rate dependence of structural order in Ni62Nb38 metallic glass" J. Appl. Phys. 123, 045108 (2018).[link]
21. Y. Sun, Z. Ye, F. Zhang, Z. Ding, C.Z. Wang, M. Kramer and K.M. Ho "Investigation of partitionless growth of epsilon-Al60Sm11 phase in Al-10at.% Sm liquid" Model. Simul. Mater. Sci. Eng. 26, 015006 (2018).[link]
20. F. Dong, G.Q. Yue, Y.R. Guo, C. Qiao, Z.Y. Wang, Y.X. Zheng, R.J. Zhang, Y. Sun, W.S. Su, M.J. Kramer, S.Y. Wang, C.Z. Wang, K.M. Ho and L.Y. Chen "Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations" RSC Adv. 7, 18093-18098 (2017).[link]
19. Y. Sun, F. Zhang, Z. Ye, Z. Ding, M.I. Mendelev, M.J. Kramer, C.Z. Wang and K.M. Ho
"Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study"
Mater. Lett. 186, 26 (2017).[link]
18. X. Lv, X. Zhao, S. Wu, P. Wu, Y. Sun, M.C. Nguyen, Y. Shi, Z. Lin, C.Z. Wang and K.M. Ho
"A scheme for the generation of Fe-P networks to search for low-energy LiFePO4 crystal structures" J. Mater. Chem. A 5, 14611 (2017).[link]
17. L.H. Xiong, X.D. Wang, Q. Yu, H. Zhang, F. Zhang, Y. Sun, Q.P. Cao, H.L. Xie, T.Q. Xiao, D.X. Zhang, C.Z. Wang, K.M. Ho, Y. Ren and J.Z. Jiang "Temperature-dependent structure evolution in liquid gallium" Acta Mater. 128, 304 (2017).[link]
16. S.Q. Wu, B. Balamurugan, X. Zhao, S. Yu, M.C. Nguyen, Y. Sun, S.R. Valloppilly, D.J. Sellmyer, K.M. Ho and C.Z. Wang "Exploring new phases of Fe3-xCoxC for rare-earth-free magnets" J. Phys. D. Appl. Phys. 50, 215005 (2017).[link]
15. N.H. Jo, Q. Lin, M.C. Nguyen, U.S. Kaluarachchi, W.R. Meier, S. Manni, S.S. Downing, A.E. Bohmer, T. Kong, Y. Sun, V. Taufour, C.Z. Wang, K.M. Ho, S.L. Bud'ko and P.C. Canfield "Growth and characterization of BaZnGa" Philos. Mag. 97, 3317 (2017).[link]
14. T.Q. Wen, L. Tang, Y. Sun, K.M. Ho, C.Z. Wang and N. Wang "Crystal genes in a marginal glass-forming system of Ni50Zr50" Phys. Chem. Chem. Phys. 19, 30429 (2017).[link]
13. Z. Ye, F. Zhang, Y. Sun, M.C. Nguyen, S.H. Zhou, L. Zhou, F. Meng, R.T. Ott, E. Park, M.F. Besser, M.J. Kramer, Z.J. Ding, M.I. Mendelev, C.Z. Wang, R.E. Napolitano and K.M. Ho "Structural hierarchy as a key to complex phase selection in Al-Sm" Phys. Rev. Mater. 1, 055601 (2017).[link]
12. Y. Sun, F. Zhang, Z. Ye, Y. Zhang, X. Fang, Z. Ding, C.Z. Wang, M.I. Mendelev, R.T. Ott, M.J. Kramer and K.M. Ho "'Crystal Genes' in Metallic Liquids and Glasses" Sci. Rep. 6, 23734 (2016).[link]
11. Y. Sun, Y. Zhang, F. Zhang, Z. Ye, Z. Ding, C.-Z. Wang and K.-M. Ho "Cooling rate dependence of structural order in Al90Sm10 metallic glass" J. Appl. Phys. 120, 15901 (2016).[link]
10. G.Q. Yue, Y. Zhang, Y. Sun, B. Shen, F. Dong, Z.Y. Wang, R.J. Zhang, Y.X. Zheng, M.J. Kramer, S.Y. Wang, C.Z. Wang, K.M. Ho and L.Y. Chen "Local structure order in Pd78Cu6Si16 liquid" Sci. Rep. 5, 8277 (2015).[link]
9. Z. Ye, F. Zhang, Y. Sun, M.I. Mendelev, R.T. Ott, E. Park, M.F. Besser, M.J. Kramer, Z. Ding, C.Z. Wang and K.M. Ho "Discovery of a metastable Al20Sm4 phase" Appl. Phys. Lett. 106, 101903 (2015).[link]
8. M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang and K.M. Ho "Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy" Model. Simul. Mater. Sci. Eng. 23, 45013 (2015).[link]
7. F. Zhang, Y. Sun, Z. Ye, Y. Zhang, C.Z. Wang, M.I. Mendelev, R.T. Ott, M.J. Kramer, Z.J. Ding and K.M. Ho "Solute-solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study" J. Phys. Condens. Matter 27, 205701(2015).[link]
6. F. Zhang, M. Ji, X.-W. Fang, Y. Sun, C.Z. Wang, M.I. Mendelev, M.J. Kramer, R.E. Napolitano and K.M. Ho "Composition-dependent stability of the medium-range order responsible for metallic glass formation" Acta Mater. 81, 337 (2014).[link]
5. Y. Sun, H. Xu, B. Da, S. Mao and Z. Ding "Calculations of Energy-Loss Function for 26 Materials" Chin. J. Chem. Phys. 29, 663 (2016).[link]
4. B. Da, Y. Sun, S.F. Mao, Z.M. Zhang, H. Jin, H. Yoshikawa, S. Tanuma and Z.J. Ding "A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra" J. Appl. Phys. 113, 214303 (2013).[link]
3. P. Zhang, J. Wang, Y. Sun and Z. Ding "Charging Effect in Plasma Etching Mask of Hole Array" Plasma Sci. Technol. 15, 570 (2013).[link]
2. B. Da, Y. Sun, S.F. Mao and Z.J. Ding "Systematic calculation of the surface excitation parameters for 22 materials" Surf. Inter. Anal. 45, 773 (2013) [link]
1. B. Da, S.F. Mao, Y. Sun and Z.J. Ding "A New Analytical Method in Surface Electron Spectroscopy: Reverse Monte Carlo Method" e-Journal Surf. Sci. Nanotechnol. 10, 441 (2012).[link]