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Role of the X and n factors in ion-irradiation induced phase transformations of M(n+1)AX(n) phases 期刊论文
ACTA MATERIALIA, 2018, 卷号: 144, 页码: 432-446
作者:  Wang, CX;  Yang, TF;  Tracy, CL;  Xiao, JR;  Liu, SS;  Fang, Y;  Yan, ZF;  Ge, W;  Xue, JM;  Zhang, J;  Wang, JY;  Huang, Q;  Ewing, RC;  Wang, YG;  Wang, YG (reprint author), Peking Univ, Ctr Appl Phys & Technol, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China.
收藏  |  浏览/下载：145/0  |  提交时间：2018/06/05
Augmented-wave Method  Max Phases  Structural Transitions  Electronic-structure  Damage Evolution  Ti3alc2  Ti2alc  Ti3sic2  Ceramics  Ti4aln3  
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：106/0  |  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  
The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations 期刊论文
Chemical Physics Letters, 2014, 卷号: 608, 页码: 1-5
作者:  W. Shen;  F. Li;  C. Liu;  L. C. Yin
收藏  |  浏览/下载：95/0  |  提交时间：2015/01/14
Situ Raman-spectroscopy  Augmented-wave Method  Electronic-structure  In-situ  Preferential Growth  Ab-initio  Nanoparticles  Contaminants  Adsorption  Reactivity  
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：112/0  |  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  
Basal-plane stacking fault energy of hexagonal close-packed metals based on the Ising model 期刊论文
Acta Materialia, 2013, 卷号: 61, 期号: 4, 页码: 1136-1145
作者:  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：139/0  |  提交时间：2013/12/24
Stacking Fault Energy  Ising Model  Hcp Metals  First-principles  Calculations  Embedded-atom Method  Electronic-structure  Temperature Creep  Fcc  Metals  Alloys  1st-principles  
First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO-TiNi interface 期刊论文
Physica B-Condensed Matter, 2013, 卷号: 426, 页码: 118-126
作者:  S. E. Kulkova;  A. V. Bakulin;  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：117/0  |  提交时间：2013/12/24
Electronic Structure  Tini  Oxidation  Interface  Defects  Total-energy Calculations  Augmented-wave Method  Low-index Surfaces  Basis-set  
The effects of alloying elements on generalized stacking fault energies, strength and ductility of gamma '-Ni3Al 期刊论文
Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing, 2012, 卷号: 539, 页码: 38-41
作者:  X. X. Yu;  C. Y. Wang
收藏  |  浏览/下载：116/0  |  提交时间：2013/02/05
Ni-based Superalloys  First-principles  Strengthening  Alloying Elements  Anomalous Yield Behavior  Augmented-wave Method  Electronic-structure  Dislocation Nucleation  Ni3al  Superalloys  Metals  Nickel  Complex  Boron  
Effect of alloying element on dislocation cross-slip in gamma '-Ni3Al: a first-principles study 期刊论文
Philosophical Magazine, 2012, 卷号: 92, 期号: 32, 页码: 4028-4039
作者:  X. X. Yu;  C. Y. Wang
收藏  |  浏览/下载：90/0  |  提交时间：2013/02/05
Density Functional Theory  Dislocation Mobility  Electronic Structure  Plastic Flow Properties  Anomalous Yield Behavior  Augmented-wave Method  Atomistic Simulations  Fault Energies  Ni3al Alloys  Nickel  Superalloys  Ternary  
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
作者:  Lu, Peng;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Wang, Huai-Qian
收藏  |  浏览/下载：104/0  |  提交时间：2021/02/02
barrier height  electronic structure method  direct classical trajectory calculation  MP2/cc-pVDZ  BOMD  
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
作者:  Lu, Peng;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Wang, Huai-Qian
收藏  |  浏览/下载：88/0  |  提交时间：2021/02/02
barrier height  electronic structure method  direct classical trajectory calculation  MP2/cc-pVDZ  BOMD