机构

• 金属研究所 [11]
• 物理研究所 [5]
• 数学与系统科学研究院 [4]
• 上海应用物理研究所 [4]

采集方式

• OAI收割 [24]

内容类型

• 期刊论文 [24]

发表日期

• 2020 [1]
• 2018 [1]
• 2017 [1]
• 2015 [2]
• 2014 [6]
• 2013 [1]
• 更多

学科主题

• Chemistry,... [1]
• Materials ... [1]
• Metallurgy... [1]

筛选

浏览/检索结果: 共24条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Revealing the role of tellurium in palladium-tellurium catalysts for the direct synthesis of hydrogen peroxide 期刊论文  OAI收割 JOURNAL OF CATALYSIS, 2020, 卷号: 385, 页码: 21-29 作者:  Tian, PF;  Xuan, FZ;  Ding, DD;  Sun, Y;  Xu, XY   |  收藏  |  浏览/下载：24/0  |  提交时间：2021/09/06 NEAR-ATMOSPHERIC PRESSURES  TOTAL-ENERGY CALCULATIONS  FINDING SADDLE-POINTS  DIRECT H2O2 SYNTHESIS  AT-PD SURFACES  ULTRAHIGH-VACUUM  ACTIVE-SITES  CO OXIDATION  H-2  O-2   On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation 期刊论文  OAI收割 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：49/0  |  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   EXISTENCE AND CONCENTRATION FOR KIRCHHOFF TYPE EQUATIONS AROUND TOPOLOGICALLY CRITICAL POINTS OF THE POTENTIAL 期刊论文  OAI收割 COMMUNICATIONS ON PURE AND APPLIED ANALYSIS, 2017, 卷号: 16, 期号: 5, 页码: 1641-1671 作者:  Chen, Yu   |  收藏  |  浏览/下载：21/0  |  提交时间：2018/07/30 Kirchhoff type equations  topologically critical points  concentration  local maximum  saddle Point   Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation 期刊论文  OAI收割 Computational Materials Science, 2015, 卷号: 97, 页码: 127-135 Z. G. Liu; C. Y. Wang; T. Yu 收藏  |  浏览/下载：20/0  |  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   Theoretical study of the interaction between metallic fission products and defective graphite 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 106, 页码: 129—134 作者:  Xia, DQ;  Ren, CL;  Zhang, W;  Han, H;  Wang, CB 收藏  |  浏览/下载：16/0  |  提交时间：2015/12/09 MINIMUM ENERGY PATHS  ELASTIC BAND METHOD  SADDLE-POINTS  ELECTRON-GAS  GRAPHENE  1ST-PRINCIPLES   Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation 期刊论文  OAI收割 Chinese Physics B, 2014, 卷号: 23, 期号: 11 Z. G. Liu; C. Y. Wang; T. Yu 收藏  |  浏览/下载：22/0  |  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   Cross-slip process in model Ni(Al) solid solution: An embedded-atom method study 期刊论文  OAI收割 Computational Materials Science, 2014, 卷号: 91, 页码: 192-199 J. P. Du; C. Y. Wang; T. Yu 收藏  |  浏览/下载：27/0  |  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   Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations 期刊论文  OAI收割 Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030 Y. H. Zhang; J. M. Wang; B. Liu; J. Y. Wang; H. B. Zhang 收藏  |  浏览/下载：32/0  |  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   The ternary Ni-Al-Co embedded-atom-method potential for gamma/gamma ' Ni-based single-crystal superalloys: Construction and application 期刊论文  OAI收割 Chinese Physics B, 2014, 卷号: 23, 期号: 3 J. P. Du; C. Y. Wang; T. Yu 收藏  |  浏览/下载：21/0  |  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   A comparative first-principles study of the electronic, mechanical, defect and acoustic properties of Ti2AlC and Ti3AlC 期刊论文  OAI收割 JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2014, 卷号: 47, 期号: 21 Tan, J; Han, H; Wickramaratne, D; Liu, WG; Zhao, MW; Huai, P 收藏  |  浏览/下载：35/0  |  提交时间：2015/03/13 AL-C SYSTEM  TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  ELASTIC BAND METHOD  AB-INITIO  THERMAL-PROPERTIES  SADDLE-POINTS  BASIS-SET  TI  TEMPERATURE