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浏览/检索结果: 共11条，第1-10条 帮助 限定条件 发表日期：2014    专题：金属研究所    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 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 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：21/0  |  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   Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface 期刊论文 Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 35 S. Lu; H. L. Zhang; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos 收藏  |  浏览/下载：24/0  |  提交时间：2015/01/14 Ni/Cr interface  interfacial energy  work of separation  ab initio  ni-cr alloy  augmented-wave method  fcc-bcc boundaries  ab-initio  crystallography  simulation  morphology  metals  misfit  shape   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 W. Shen; F. Li; C. Liu; L. C. Yin 收藏  |  浏览/下载：13/0  |  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 study of ground-state properties of U2Mo 期刊论文 Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 48, 页码: 26974-26982 X. Wang; X. Y. Cheng; Y. T. Zhang; R. H. Li; W. W. Xing; P. C. Zhang; X. Q. Chen 收藏  |  浏览/下载：17/0  |  提交时间：2015/01/14 brillouin-zone integrations  total-energy calculations  augmented-wave  method  electron-correlation  elastic-constants  fission-products  metallic fuel  mo alloys  basis-set  uranium   Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal 期刊论文 Scientific Reports, 2014, 卷号: 4 Y. T. Zhou; Y. B. Xue; D. Chen; Y. J. Wang; B. Zhang; X. L. Ma 收藏  |  浏览/下载：19/0  |  提交时间：2014/07/03 total-energy calculations  augmented-wave method  electron-microscopy  stacking-faults  fcc metals  basis-set  dislocations  slip  inclusions  nucleation   Selective Hydrogenation of Cinnamaldehyde to Cinnamal Alcohol over Platinum/Graphene Catalysts 期刊论文 Chemcatchem, 2014, 卷号: 6, 期号: 11, 页码: 3246-3253 X. W. Ji; X. Y. Niu; B. Li; Q. Han; F. L. Yuan; F. Zaera; Y. J. Zhu; H. G. Fu 收藏  |  浏览/下载：24/0  |  提交时间：2015/01/14 graphene  heterogeneous catalysis  hydrogenation  platinum  supported  catalysts  reduced graphene oxide  total-energy calculations  augmented-wave  method  alpha  chemoselective hydrogenation  unsaturated aldehydes  phase hydrogenation  supported platinum  carbon  nanotubes  heterogeneous catalysis  beta-unsaturated aldehydes   Unified mechanism for hydrogen trapping at metal vacancies 期刊论文 International Journal of Hydrogen Energy, 2014, 卷号: 39, 期号: 21, 页码: 11321-11327 W. W. Xing; X. Q. Chen; Q. Xie; G. Lu; D. Z. Li; Y. Y. Li 收藏  |  浏览/下载：16/0  |  提交时间：2015/01/14 Hydrogen-vacancy interaction  Transition metals  Hydrogen clusters  Vacancy in metals  Charge transfer  total-energy calculations  augmented-wave method  superabundant  vacancies  basis-set  iron  hydride  steels   Microstructural characteristics of the microphase Y-Ti2SC in nickel-based superalloys 期刊论文 Journal of Alloys and Compounds, 2014, 卷号: 611, 页码: 104-110 X. B. Hu; Y. B. Xue; S. J. Zheng; Y. L. Zhu; D. Chen; X. L. Ma 收藏  |  浏览/下载：17/0  |  提交时间：2015/01/14 Ni-based superalloys  Transmission electron microscopy  Y-Ti2SC phase  MC-type carbide  Interface  total-energy calculations  augmented-wave method  mechanical-properties  basis-set  sulfur  ti2sc  interface  ti3sic2  1st-principles  solidification   First-principles study of thermodynamic properties and solubility of aluminum-rare-earth intermetallics 期刊论文 Computational Materials Science, 2014, 卷号: 90, 页码: 56-60 X. D. Zhang; S. Q. Wang 收藏  |  浏览/下载：13/0  |  提交时间：2014/07/03 First-principles calculations  Aluminum-rare-earth intermetallics  Thermodynamics properties  Solubility  al-sc alloy  total-energy calculations  augmented-wave method  ab-initio  phase boundaries  creep-properties  al(sc) alloys  basis-set  precipitation  al3sc   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 X. Y. Cheng; X. Q. Chen; D. Z. Li; Y. Y. Li 收藏  |  浏览/下载：33/0  |  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