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An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 175, 页码: 204-211
作者:  Sun, Haoran;  Ding, Zhigang;  Sun, Hao;  Zhou, Junjun;  Ren, Ji-Chang;  Hu, Qingmiao;  Liu, Wei
收藏  |  浏览/下载：26/0  |  提交时间：2024/01/08
Multi-principal element alloys  Stacking fault energy  Density functional theory  High-throughput calculation  
Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface 期刊论文
SURFACE SCIENCE, 2020, 卷号: 691, 页码: 8
作者:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
收藏  |  浏览/下载：147/0  |  提交时间：2021/02/02
Electrode/electrolyte interface  Adsorption  Constant-potential calculation  Joint density functional theory  
Photocatalytic performance of TiO2 nanocrystals with/without oxygen defects 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2018, 卷号: 39, 期号: 4, 页码: 867-875
作者:  Qi Kezhen;  Liu Shuyuan;  Qiu Meng
收藏  |  浏览/下载：142/0  |  提交时间：2021/02/02
AUGMENTED-WAVE METHOD  VISIBLE-LIGHT  CO2 REDUCTION  ANATASE TIO2  001 FACETS  NANOSHEETS  PHASE  WATER  ZNO  PHOTOLUMINESCENCE  TiO2  Defect  Optical property  Photocatalytic activity  Density functional theory calculation  
Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations 期刊论文
NANO ENERGY, 2016, 卷号: 25, 页码: 203-210
作者:  Yin, Li-Chang;  Liang, Ji;  Zhou, Guang-Min;  Li, Feng;  Saito, Riichiro;  Cheng, Hui-Ming;  Li, F;  Cheng, HM (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
收藏  |  浏览/下载：119/0  |  提交时间：2016/08/22
Lithium-sulfur Battery  Shuttling Effect  Density Functional Theory Calculation  Nitrogen-doping  Graphene  
First-principles calculation of crystalline materials genome: a preliminary study 期刊论文
Chinese Science Bulletin, 2014, 卷号: 59, 期号: 15, 页码: 1624-1634
作者:  S. Q. Wang;  H. Q. Ye
收藏  |  浏览/下载：116/0  |  提交时间：2014/07/03
Materials Genome  First-principles Calculation  Crystalline Material  Physical Property  Density-functional Theory  Density-functional Theory  Iii-v Compounds  Lonsdaleite Phases  Elastic  Properties  Lattice-dynamics  Semiconductors  Pressure  Principles  Stability  Solids  
Density function study of H(2) adsorption on LiB (010) surface 期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 7, 页码: 1792-1795
作者:  W. Haiping;  W. Xuemin;  G. Fangfang;  Z. Mingjie;  W. Weidong;  L. Tiecheng
Adobe PDF(230Kb)  |  收藏  |  浏览/下载：74/0  |  提交时间：2012/04/13
Density Functional Theory  Lib (010)  Adsorption Energy  Electronic  Structure  1st-principles Calculation  Optical-properties  Crystal-structure  Atomic-hydrogen  Ab-initio  Dft  Deuterium  Tio2  
A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH(2) through adding Ti catalysts 期刊论文
Chinese Physics B, 2010, 卷号: 19, 期号: 4
作者:  H. Zhang;  G. L. Liu;  K. Z. Qi;  G. Y. Zhang;  M. Z. Xiao;  S. L. Zhu
Adobe PDF(598Kb)  |  收藏  |  浏览/下载：95/0  |  提交时间：2012/04/13
Linh(2)  First-principles Calculation  Dehydrogenating Properties  Ti  Catalytic Mechanism  Density-functional Theory  Hydrogen Storage Properties  Destabilization  Clusters  Nitride  
Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study 期刊论文
Acta Materialia, 2008, 卷号: 56, 期号: 7, 页码: 1511-1518
作者:  J. M. Wang;  J. Y. Wang;  Y. C. Zhou;  C. F. Hu
Adobe PDF(793Kb)  |  收藏  |  浏览/下载：112/0  |  提交时间：2012/04/13
Ceramics  Elastic Behavior  Quasi-ductility  First-principles  Calculation  Density-functional Theory  Thin-films  m(n+1)Ax(n) Phases  Elastic  Properties  High-pressure  Ti3sic2  Ti4aln3  1st-principles  Ti3gec2  Ta4alc3  
Mechanical properties of structural materials from first-principles 期刊论文
Current Opinion in Solid State & Materials Science, 2006, 卷号: 10, 期号: 1, 页码: 19-25
作者:  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：90/0  |  提交时间：2012/04/13
First-principles Methods  Mechanical Properties  Ideal Strength  Elastic  Modulus  Lattice Defects  Density-functional-theory  Grain-boundary Cohesion  Ab-initio  Calculation  Intermetallic Compounds  Disordered Alloys  Ideal Strength  1st Principles  Segregation  Embrittlement  Iron  
First principle calculation of oxidation of metals 期刊论文
HIGH TEMPERATURE CORROSION AND PROTECTION OF MATERIALS 6, PRT 1 AND 2, PROCEEDINGS, 2004, 卷号: 461-464, 页码: 161-167
作者:  Zhu, SL;  Teng, YY;  Zhang, FY;  Wang, FH;  Wu, WT
收藏  |  浏览/下载：76/0  |  提交时间：2021/02/02
density functional theory  first principle molecular dynamics  total energy calculation  oxidation  aluminum