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On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 740, 页码: 156-166
作者:  Zhang, LJ;  Chen, ZY;  Hu, QM;  Yang, R;  Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：159/0  |  提交时间：2018/06/05
Grain-boundary Segregation  Austenitic Stainless-steel  Total-energy Calculations  Augmented-wave Method  Elastic Band Method  Alloying Elements  Self-diffusion  Impurity Diffusion  1st Principles  Saddle-points  
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  
Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations 期刊论文
Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030
作者:  Y. H. Zhang;  J. M. Wang;  B. Liu;  J. Y. Wang;  H. B. Zhang
收藏  |  浏览/下载：119/0  |  提交时间：2015/01/14
Generalized Gradient Approximation  Transition-metal Carbides  Minimum  Energy Paths  Elastic Band Method  Saddle-points  Diffusion  Dynamics  Carbon  Pseudopotentials  Irradiation  
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  
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：207/0  |  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  
Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation 期刊论文
Chinese Physics B, 2014, 卷号: 23, 期号: 11
作者:  Z. G. Liu;  C. Y. Wang;  T. Yu
收藏  |  浏览/下载：101/0  |  提交时间：2015/01/14
Molecular Dynamics  Activation Energy  Stacking Fault Nucleation  Minimum Energy Paths  Elastic Band Method  Saddle-points  Crack-tip  Fracture  
Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001) 期刊论文
Journal of Physical Chemistry C, 2013, 卷号: 117, 期号: 14, 页码: 7114-7122
作者:  X. Y. Sun;  B. Li;  H. Metiu
收藏  |  浏览/下载：114/0  |  提交时间：2013/12/24
Evans-polanyi Relation  Minimum Energy Paths  Initio Molecular-dynamics  Transition-metal Surfaces  Oxygen-vacancy Formation  Finding  Saddle-points  Augmented-wave Method  Elastic Band Method  Co Oxidation  Heterogeneous Catalysis  
Oxygen Bridges between NiO Nanosheets and Graphene for Improvement of Lithium Storage 期刊论文
Acs Nano, 2012, 卷号: 6, 期号: 4, 页码: 3214-3223
作者:  G. M. Zhou;  D. W. Wang;  L. C. Yin;  N. Li;  F. Li;  H. M. Cheng
收藏  |  浏览/下载：149/0  |  提交时间：2013/02/05
Graphene  Nio Nanosheets  Oxygen Bridge  Oxygen Functional Groups  Density Functional Theory  Lithium Ion Batteries  Li-ion Batteries  Negative-electrode Materials  Augmented-wave Method  Minimum Energy Paths  Elastic Band Method  Anode Material  Nanostructured Materials  Reversible Capacity  Cyclic Performance  Saddle-points  
Heteroepitaxial Growth of Single-Walled Carbon Nanotubes from Boron Nitride 期刊论文
Scientific Reports, 2012, 卷号: 2
作者:  D. M. Tang;  L. L. Zhang;  C. Liu;  L. C. Yin;  P. X. Hou;  H. Jiang;  Z. Zhu;  F. Li;  B. L. Liu;  E. I. Kauppinen;  H. M. Cheng
收藏  |  浏览/下载：116/0  |  提交时间：2013/02/05
Total-energy Calculations  Augmented-wave Method  Elastic Band Method  Preferential Growth  Selective Synthesis  Molecular-dynamics  Saddle-points  Basis-set  Catalyst  Nanoparticles  
The formation of stacking fault tetrahedra in Al and Cu I Dipole annihilation and the nucleation stage 期刊论文
Acta Materialia, 2011, 卷号: 59, 期号: 1, 页码: 40917
作者:  H. Wang;  D. S. Xu;  R. Yang;  P. Veyssiere
Adobe PDF(1407Kb)  |  收藏  |  浏览/下载：104/0  |  提交时间：2012/04/13
Stacking Fault Tetrahedron  Dislocation Dipole  Dislocation  Annihilation  Molecular Dynamics Simulations  Pipe Diffusion  Edge-dislocation Dipoles  Fcc Metals  Plastic-deformation  Tensile  Properties  Vacancy Clusters  Single-crystals  Temperature-dependence  Anomalous Production  Energy Calculations  Saddle-points