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浏览/检索结果: 共3条，第1-3条 帮助 限定条件 学科主题：Chemistry, Physical     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 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：44/0  |  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   First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal 期刊论文 CHEMICAL PHYSICS LETTERS, 2018, 卷号: 694, 页码: 65-69 作者:  Xue, YB;  Wang, WY;  Guo, Y;  Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China. 收藏  |  浏览/下载：40/0  |  提交时间：2018/06/05 Total-energy Calculations  Augmented-wave Method  Doped Basno3  Ab-initio  Barium Stannate  1st Principles  Thin-films  Basis-set  Perovskite  Ceramics   Tunable Catalytic Performance of Single Pt Atom on Doped Graphene in Direct Dehydrogenation of Propane by Rational Doping: A Density Functional Theory Study 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 3, 页码: 1570-1576 作者:  Sun, XY;  Han, P;  Li, B;  Zhao, Z;  Zhao, Z (reprint author), Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Liaoning, Peoples R China. 收藏  |  浏览/下载：29/0  |  提交时间：2018/06/05 h Bond Activation  Nanostructured Carbon Catalysts  Total-energy Calculations  Augmented-wave Method  Heterogeneous Catalysis  1st Principles  Basis-set  Platinum  Reactivity  Surfaces