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Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon 期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2022, 卷号: 34, 期号: 43, 页码: 10
作者:  Cheng, Chao;  Wang, Shaoqing
收藏  |  浏览/下载：120/0  |  提交时间：2022/10/08
Fourier projection method  molecular dynamics  anharmonic vibration  thermal conductivity  
Selection and mechanical evaluation of gamma/gamma boundary in gamma-TiAl alloy 期刊论文
INTERMETALLICS, 2020, 卷号: 126, 页码: 11
作者:  Zhang, Jinhu;  Teng, Chunyu;  Meng, Zhichao;  Xu, Haisheng;  Yang, Liang;  Xu, Dongsheng;  Yang, Rui
收藏  |  浏览/下载：165/0  |  提交时间：2021/02/02
Titanium alloy  Elastic strain energy  Interfacial energy difference  gamma/gamma boundary  Phase field model  Molecular dynamics method  
Coexistent three-component and two-component Weyl phonons in TiS, ZrSe, and HfTe 期刊论文
PHYSICAL REVIEW B, 2018, 卷号: 97, 期号: 5, 页码: -
作者:  Li, JX;  Xie, Q;  Ullah, S;  Li, RH;  Ma, H;  Li, DZ;  Li, YY;  Chen, XQ;  Chen, XQ (reprint author), Chinese Acad Sci, Univ Sci & Technol China, Sch Mat Sci & Engn, Inst Met Res,Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：128/0  |  提交时间：2018/06/05
Topological Dirac Semimetal  Initio Molecular-dynamics  Augmented-wave Method  Fermi Arcs  Wannier Functions  Electron-gas  Line-nodes  Wc Type  System  Surface  
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  
Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation 期刊论文
Computational Materials Science, 2015, 卷号: 97, 页码: 127-135
作者:  Z. G. Liu;  C. Y. Wang;  T. Yu
收藏  |  浏览/下载：112/0  |  提交时间：2015/01/14
Dislocation Nucleation  Crack  Molecular Dynamics  Re  Single-crystal Superalloy  Minimum Energy Paths  Elastic Band Method  Saddle-points  Behavior  Activation  
Cross-slip process in model Ni(Al) solid solution: An embedded-atom method study 期刊论文
Computational Materials Science, 2014, 卷号: 91, 页码: 192-199
作者:  J. P. Du;  C. Y. Wang;  T. Yu
收藏  |  浏览/下载：145/0  |  提交时间：2015/01/14
Atomistic Simulations  Embedded-atom Potential  Cross-slip Process  Model Ni(Al) Solid Solution  Elastic Band Method  Screw Dislocation Intersections  Centered-cubic  Nickel  Minimum Energy Paths  Atomistic Simulations  Molecular-dynamics  Lattice-defects  Saddle-points  Fcc Metals  Hydrogen  
Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method 期刊论文
Computational Materials Science, 2014, 卷号: 83, 页码: 39-44
作者:  Y. L. Liu;  G. H. Zhou;  L. L. He;  H. Q. Ye
收藏  |  浏览/下载：153/0  |  提交时间：2014/02/19
Super-lattice  Type-criterion Potential  Molecular Dynamics Method  Graphite  Scanning-tunneling-microscopy  Oriented Pyrolytic-graphite  Langmuir-blodgett-films  Tunnelling Microscopy  Metal Nanoclusters  Images  Hydrocarbons  Defects  Surface  Carbon  
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  
The ternary Ni-Al-Co embedded-atom-method potential for gamma/gamma ' Ni-based single-crystal superalloys: Construction and application 期刊论文
Chinese Physics B, 2014, 卷号: 23, 期号: 3
作者:  J. P. Du;  C. Y. Wang;  T. Yu
收藏  |  浏览/下载：208/0  |  提交时间：2014/07/03
Interatomic Interaction Potential  Embedded-atom Method  Ni-based  Single-crystal Superalloys  Misfit Dislocation Networks  Point-defect Properties  Minimum Energy  Paths  Elastic Band Method  Molecular-dynamics  Interatomic Potentials  Saddle-points  Gamma'-phase  Hcp Metals  Cobalt  
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：113/0  |  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