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| Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy 期刊论文
Entropy, 2013, 卷号: 15, 期号: 12, 页码: 5536-5548
作者: S. Q. Wang
  收藏 | 浏览/下载：171/0 | 提交时间：2014/03/14
High-entropy Alloys Multi-principal-element Alloys Entropic Force Atomic Structure Modeling Monte Carlo Simulation Electronic-properties Microstructures Reconstruction Systems Design Matter |
| Coalescence between Cu(57) and Cu(58) clusters at a room temperature: molecular dynamics simulations 期刊论文
Chinese Physics B, 2010, 卷号: 19, 期号: 7
作者: L. Zhang; W. Li; S. Q. Wang
收藏 | 浏览/下载：89/0 | 提交时间：2012/04/13
Cluster Molecular Dynamics Computer Simulation Surface Electronic-properties Structural-changes Melting Behaviors Gold Copper Particles Cu |
| Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride 期刊论文
Journal of Physics and Chemistry of Solids, 2009, 卷号: 70, 期号: 6, 页码: 982-988
作者: B. Liu; J. Y. Wang; F. Z. Li; Q. F. Tong; Y. C. Zhou
Adobe PDF(265Kb) | 收藏 | 浏览/下载：112/0 | 提交时间：2012/04/13
Ceramics Defects Ab Initio Calculation Elastic Properties Electronic-structure Optical-properties Perovskite Oxides Lattice-dynamics Nitride Si2n2o Ceramics Crystals Simulation Derivation |
| Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation 期刊论文
Journal of Physics-Condensed Matter, 2008, 卷号: 20, 期号: 22
作者: J. M. Wang; J. Y. Wang; Y. C. Zhou
Adobe PDF(1685Kb) | 收藏 | 浏览/下载：68/0 | 提交时间：2012/04/13
Ab-initio Calculations Ti3sic2 Thin-films Electronic-structure Elastic Stiffness Al Deposition Cr2alc Simulation Adhesion Solids |
| Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube 期刊论文
Journal of Nanoparticle Research, 2008, 卷号: 10, 期号: 6, 页码: 1037-1043
作者: C. H. Sun; G. Q. Lu; H. M. Cheng
Adobe PDF(342Kb) | 收藏 | 浏览/下载：79/0 | 提交时间：2012/04/13
Standard Enthalpy Of Formation Finite-length Carbon Nanontube Stability Modeling And Simulation Density Function Theory Molecular-orbital Methods Electronic-structure Thermodynamic Properties Energy Fullerenes Hydrocarbons Aromaticity Stability |
| Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore 期刊论文
Acta Materialia, 2007, 卷号: 55, 期号: 9, 页码: 2949-2957
作者: B. Liu; J. Y. Wang; Y. C. Zhou; T. Liao; F. Z. Li
收藏 | 浏览/下载：115/0 | 提交时间：2012/04/13
Density Functional Theory (Dft) Local Density Approximations (Lda) Electronic Structure Mechanical Properties Thermal Conductivity Ab-initio Oxide Pyrochlores Barrier Coatings Zirconia a(2)b(2)o(7) Simulation Pressure Crystals |
| First-principles calculations for transition phase and thermodynamic properties of GaAs 期刊论文
Chinese Physics, 2006, 卷号: 15, 期号: 4, 页码: 802-806
作者: L. Y. Lu; X. R. Chen; B. R. Yu; Q. Q. Gou
收藏 | 浏览/下载：81/0 | 提交时间：2012/04/13
Transition Phase Thermodynamic Properties Gaas High-pressure Iii-v Structural-properties Electronic-structure Molecular-dynamics Gallium-arsenide Semiconductors Simulation Stability Alas |
| Multiscale modeling of single vacancy state 期刊论文
Acta Physica Sinica, 2005, 卷号: 54, 期号: 11, 页码: 5274-5280
作者: L. B. Zheng; C. Y. Wang
收藏 | 浏览/下载：86/0 | 提交时间：2012/04/14
Multiscale Hybrid Algorithm Unified Dynamics Electron State Atomic Displacement Density-functional Theory Molecular-dynamics Length Scales Electronic-structure Simulation Metals Systems Coefficients Potentials Continuum |
| First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface 期刊论文
Physica B-Condensed Matter, 2005, 卷号: 358, 期号: 1-4, 页码: 314-322
作者: C. Y. Geng; C. Y. Wang; T. Yu
收藏 | 浏览/下载：65/0 | 提交时间：2012/04/14
Misfit Dislocation Electronic Structure Gamma/gamma ' Interface Refractory Element Dmol Superalloys Single-crystal Superalloys Nickel-base Superalloy Grain-boundaries Computer-simulation Rhenium Additions Alpha-iron Ni Ni3al Temperature Energy |
| The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron 期刊论文
Computational Materials Science, 2001, 卷号: 22, 期号: 3-4, 页码: 144-150
作者: Y. Niu; S. Y. Wang; D. L. Zhao; C. Y. Wang
收藏 | 浏览/下载：82/0 | 提交时间：2012/04/14
Structure Relaxation Electronic Structure Edge Dislocation Core System First-principles Method Alpha-iron Bcc Transition-metals Hcp Metals Computer-simulation Screw-dislocation Local-density Grain-boundaries Energy Hydrogen Ni3al Fe |
