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Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides 期刊论文
ACTA MATERIALIA, 2018, 卷号: 149, 页码: 274-284
作者:  Hu, XB;  Niu, HY;  Ma, XL;  Oganov, AR;  Fisher, CAJ;  Sheng, NC;  Liu, JD;  Jin, T;  Sun, XF;  Liu, JF;  Ikuhara, Y;  Ma, XL (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.;  Ikuhara, Y (reprint author), Japan Fine Ceram Ctr, Nanostruct Res Lab, Nagoya, Aichi 4568587, Japan.;  Oganov, AR (reprint author), SUNY Stony Brook, Inst Adv Computat Sci, Ctr Mat By Design, Dept Geosci, Stony Brook, NY 11794 USA.
收藏  |  浏览/下载：155/0  |  提交时间：2018/06/05
Crystal-structure Prediction  Total-energy Calculations  Nickel-base Superalloys  Ni-based Superalloy  X-ray Spectroscopy  Wave Basis-set  Probe Tomography  Polycrystalline Superalloy  Grain-boundary  Resolution  
Stable compositions and structures in the Na-Bi system 期刊论文
Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 10, 页码: 6933-6947
作者:  X. Y.;  Li Cheng, R. H.;  Li, D. Z.;  Li, Y. Y.;  Chen, X. Q.
收藏  |  浏览/下载：134/0  |  提交时间：2015/05/08
Crystal-structure Prediction  High-pressure  1st Principles  Energy  Landscape  Electron Localization  Phase-transition  Single-crystal  Dense Sodium  100 Gpa  Lithium  
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：188/0  |  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：113/0  |  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  
BaC: a thermodynamically stable layered superconductor 期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 38, 页码: 20780-20784
作者:  D. H. Wang;  H. Y. Zhou;  C. H. Hu;  A. R. Oganov;  Y. Zhong;  G. H. Rao
收藏  |  浏览/下载：120/0  |  提交时间：2015/01/14
Crystal-structure Prediction  Intercalation Compounds  Electronic-properties  Graphite  Pressure  Barium  Sodium  Diamond  
Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations 期刊论文
Physical Review Letters, 2012, 卷号: 109, 期号: 15
作者:  Y. Chen;  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：87/0  |  提交时间：2013/02/05
Crystal-structure Prediction  Initio Molecular-dynamics  Metals  
Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2 期刊论文
Journal of Physical Chemistry C, 2012, 卷号: 116, 期号: 15, 页码: 8387-8393
作者:  Y. Zhong;  H. Y. Zhou;  C. H. Hu;  D. H. Wang;  A. R. Oganov
收藏  |  浏览/下载：102/0  |  提交时间：2013/02/05
Hydrogen-storage Material  Crystal-structure Prediction  System  Transition  Desorption  Dynamics  Hydrides  Spectra  Naalh4  Imides  
Pressure-induced structural transitions of LiNH2: A first-principle study 期刊论文
Journal of Alloys and Compounds, 2012, 卷号: 544, 页码: 129-133
作者:  Y. Zhong;  H. Y. Zhou;  C. H. Hu;  D. H. Wang;  G. H. Rao
收藏  |  浏览/下载：205/0  |  提交时间：2013/02/05
Lithium Amide  Pressure-induced Structural Transition  First-principles  Method  Evolutionary Structure Prediction  N-h System  Hydrogen Storage  Crystal-structure  Lithium Amide  Libh4  Bond