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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
Authors:  Liu, Mingfeng;  Wang, Lei;  Wang, Jiantao;  Zhu, Heyu;  Ma, Hui;  Wei, Yan;  Zhang, Aimin;  Chen, Li;  Liu, Peitao;  Chen, Xing-Qiu
Favorite  |  View/Download:30/0  |  Submit date: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
Authors:  Liu, Min;  Shi, Yongpeng;  Liu, Mingfeng;  Li, Dianzhong;  Mo, Wenlin;  Fa, Tao;  Bai, Bin;  Wang, Xiaolin;  Chen, Xingqiu
Favorite  |  View/Download:55/0  |  Submit date:2021/02/02
Uranium hydrides  Structure search  Electronic properties  Mechanical properties  First-principles calculations  
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
Authors:  H. Y. Niu;  X. Q. Chen;  W. J. Ren;  Q. Zhu;  A. R. Oganov;  D. Z. Li;  Y. Y. Li
Favorite  |  View/Download:50/0  |  Submit date:2015/01/14
Crystal-structure Prediction  Superhard Rhenium Diboride  Total-energy  Calculations  Wave Basis-set  Tungsten Tetraboride  Metal Borides  1st-principles  Search  Boron  Principles  
Interstitial-boron solution strengthened WB3+x 期刊论文
Applied Physics Letters, 2013, 卷号: 103, 期号: 17
Authors:  X. Y. Cheng;  W. Zhang;  X. Q. Chen;  H. Y. Niu;  P. T. Liu;  K. Du;  G. Liu;  D. Z. Li;  H. M. Cheng;  H. Q. Ye;  Y. Y. Li
Favorite  |  View/Download:55/0  |  Submit date:2013/12/24
Superhard Rhenium Diboride  Tungsten Tetraboride  Metal Borides  Pressure  Principles  Search  Energy  Hard  
Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations 期刊论文
Journal of Chemical Physics, 2008, 卷号: 129, 期号: 23
Authors:  C. H. Hu;  A. R. Oganov;  Y. M. Wang;  H. Y. Zhou;  A. Lyakhov;  J. Hafner
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Ab Initio Calculations  Beryllium Compounds  Crystal Structure  Density  Functional Theory  Desorption  Energy Gap  Enthalpy  Ground States  Heat  Of Formation  High-pressure Solid-state Phase Transformations  Hydrogen  Storage  Lithium Compounds  Space Groups  Hydrogen-storage Materials  Density-functional Calculations  Lithium-beryllium Hydrides  Augmented-wave Method  Light-metal Hydrides  Electronic-structure  Aluminum Hydrides  Phase-transition  Stability  Csmgh3