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| 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：110/0 | 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：118/0 | 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：143/0 | 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：196/0 | 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：100/0 | 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：112/0 | 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：137/0 | 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 |
| Thermodynamically tuning LiBH(4) by fluorine anion doping for hydrogen storage: A density functional study 期刊论文
Chemical Physics Letters, 2008, 卷号: 450, 期号: 4-6, 页码: 318-321
作者: L. C. Yin; P. Wang; Z. Z. Fang; H. M. Cheng
Adobe PDF(237Kb) | 收藏 | 浏览/下载：61/0 | 提交时间：2012/04/13
Minimum Energy Paths Elastic Band Method Saddle-points Hydrides |
