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First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems 期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12
作者:  Liu, Mingfeng;  Wang, Lei;  Wang, Jiantao;  Zhu, Heyu;  Ma, Hui;  Wei, Yan;  Zhang, Aimin;  Chen, Li;  Liu, Peitao;  Chen, Xing-Qiu
收藏  |  浏览/下载：159/0  |  提交时间：2022/09/16
First-principles calculations  Variable-composition evolutionary structure search  Pd-Nb binary system  Intermetallics  Electronic structures  Elastic properties  
First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures 期刊论文
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 2020, 卷号: 30, 期号: 2, 页码: 251-259
作者:  Liu, Min;  Shi, Yongpeng;  Liu, Mingfeng;  Li, Dianzhong;  Mo, Wenlin;  Fa, Tao;  Bai, Bin;  Wang, Xiaolin;  Chen, Xingqiu
收藏  |  浏览/下载：154/0  |  提交时间：2021/02/02
Uranium hydrides  Structure search  Electronic properties  Mechanical properties  First-principles calculations  
Computational materials discovery: the case of the W-B system 期刊论文
Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50
作者:  X. Y. Cheng;  X. Q. Chen;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：192/0  |  提交时间：2014/04/18
Computational Materials Discovery  Crystal Structure  Tungsten Borides  Phase Stabilities  Mechanical Properties  Density Functional Theory  Variable-compositional Evolutionary Search  Crystal-structure Prediction  Initio Molecular-dynamics  Total-energy  Calculations  Transition-metal Borides  Augmented-wave Method  Tungsten  Tetraboride  Mechanical-properties  Superhard Materials  Solid-solutions  Single-crystal  
Variable-composition structural optimization and experimental verification of MnB3 and MnB4 期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 30, 页码: 15866-15873
作者:  H. Y. Niu;  X. Q. Chen;  W. J. Ren;  Q. Zhu;  A. R. Oganov;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：115/0  |  提交时间：2015/01/14
Crystal-structure Prediction  Superhard Rhenium Diboride  Total-energy  Calculations  Wave Basis-set  Tungsten Tetraboride  Metal Borides  1st-principles  Search  Boron  Principles