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Molecular dynamics simulations of the shear and tensile mechanical properties of rare-earth metal erbium based on deep-learning potential 期刊论文
MATERIALS TODAY COMMUNICATIONS, 2024, 卷号: 41, 页码: 11
作者:  Xue, Hong-Tao;  Chang, Zhen;  Li, Juan;  Yang, Yan-Hong;  Ren, Jun-Qiang;  Zhang, Yong;  Tang, Fu-Ling;  Lu, Xue-Feng;  Li, Jun-Chen
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Deep-learning potential  Molecular dynamic simulations  First-principles calculations  Rare-earth erbium  Basal/prismatic interfaces  Shear and tensile deformations  
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 242, 页码: 8
作者:  Xue, Hong-Tao;  Li, Juan;  Chang, Zhen;  Yang, Yan-Hong;  Tang, Fu-Ling;  Zhang, Yong;  Ren, Jun-Qiang;  Lu, Xue-Feng;  Li, Jun-Chen
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Deep potential  Molecular dynamics simulations  First-principles calculations  Rare-earth metal Sc  Phase transformation  
Hydrolysis mechanism of YbB2C2 and the microstructure of the carbon derived from the hydrolysis reaction 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 209-221
作者:  Li, Zhihui;  Zhang, Hao;  Chen, Jixin;  Wang, Jiemin;  Wang, Xiaohui;  Yang, Jinxing;  Zhang, Chao;  Zhang, Zerong;  Liu, Hongyang;  Huang, Fei;  Li, Meishuan;  Li, Fei
收藏  |  浏览/下载：9/0  |  提交时间：2024/01/08
Carbide-derived carbon  YbB2C2  Hydrolysis  Molecular cell  First-principles calculations  
Effects of pressure on the generalized stacking fault energy and twinning propensity of face-centered cubic metals 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 866, 页码: 12
作者:  Yan, J. X.;  Zhang, Z. J.;  Yu, H.;  Li, K. Q.;  Hu, Q. M.;  Yang, J. B.;  Zhang, Z. F.
收藏  |  浏览/下载：136/0  |  提交时间：2021/10/15
Molecular dynamics simulations  First-principles calculations  High-pressure  High entropy alloy  Twinning  Phase transitions  
Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2018, 卷号: 501, 页码: 94-103
作者:  Wang, XX;  Niu, LL;  Wang, SQ;  Wang, XX (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：130/0  |  提交时间：2018/06/05
Stacking-fault Energy  Radiation-induced Segregation  High-entropy Alloys  Ab-initio Calculations  Ni-based Alloys  Molecular-dynamics  Defect Evolution  Fcc Metals  Gamma-fe  Irradiation  
First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface 期刊论文
Intermetallics, 2015, 卷号: 60, 页码: 58-65
作者:  B. D.;  Dai Wang, J. H.;  Wu, X.;  Song, Y.;  Yang, R.
收藏  |  浏览/下载：108/0  |  提交时间：2015/05/08
Intermetallics  Oxidation  Ab-initio Calculations  Phase Interfaces  Alpha-al2o3 0001 Surface  Initio Molecular-dynamics  Titanium Aluminide  Alloys  Augmented-wave Method  Ti-al Intermetallics  Ab-initio  Oxidation Behavior  Gamma-tial(111) Surface  Electronic-structure  Universal Features  
Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni 期刊论文
Computational Materials Science, 2014, 卷号: 83, 页码: 196-206
作者:  Z. G. Liu;  C. Y. Wang;  T. Yu
收藏  |  浏览/下载：125/0  |  提交时间：2014/02/19
Fracture  Lattice Trapping  Molecular Dynamics  Ni (Re) Solid Solution  Total-energy Calculations  Wave Basis-set  Brittle-fracture  Hydrogen  Embrittlement  Metals  Propagation  Impurities  Cleavage  Defects  Silicon  
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  
First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels 期刊论文
International Journal of Hydrogen Energy, 2014, 卷号: 39, 期号: 32, 页码: 18506-18519
作者:  W. W. Xing;  X. Q. Chen;  P. T. Liu;  X. Wang;  P. C. Zhang;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：114/0  |  提交时间：2015/01/14
Ods Steels  Nanocluster  Oxygen-vacancy  Hydrogen Cluster  First-principles Calculation  Dispersion-strengthened Steels  Enhanced Localized Plasticity  Brillouin-zone Integrations  Initio Molecular-dynamics  Total-energy  Calculations  Augmented-wave Method  Oxide Particles  Ferritic Alloys  Electronic-structure  Delayed-fracture  
The half-metallic characteristics of the (001) surface of zinc-blende TiTe 期刊论文
Journal of Magnetism and Magnetic Materials, 2013, 卷号: 346, 页码: 166-170
作者:  J. M. K. Al-zyadi;  R. M. Samuel;  G. Y. Gao;  K. L. Yao
收藏  |  浏览/下载：125/0  |  提交时间：2013/12/24
Zb Tite  Half-metallicity  Electronic Property  First-principle  Calculations  Molecular-beam Epitaxy  Electronic-structure  Ferromagnetism  1st-principles