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金属研究所 [6]

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	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
	Room-Temperature Bound Exciton with Long Lifetime in Monolayer GaN 期刊论文 ACS PHOTONICS, 2018, 卷号: 5, 期号: 10, 页码: 4081-4088 作者: Lu, Hongliang; Zhu, Heyuan; Peng, Bo; Zhang, Hao; Shao, Hezhu 收藏 \| 浏览/下载：72/0 \| 提交时间：2018/12/04 1st Principles Calculations Ab-initio Calculation Energy Semiconductors Excitations Insulators Absorption Spectra
	Room-Temperature Bound Exciton with Long Lifetime in Monolayer GaN 期刊论文 ACS PHOTONICS, 2018, 卷号: 5, 期号: 10, 页码: 4081-4088 作者: Zhang, Hao; Peng, Bo; Shao, Hezhu; Xu, Ke; Ni, Gang 收藏 \| 浏览/下载：36/0 \| 提交时间：2018/12/04 1st Principles Calculations Ab-initio Calculation Energy Semiconductors Excitations Insulators Absorption Spectra
	Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials 其他 2011-02-01 Miao, Naihua; Sa, Baisheng; Zhou, Jian; Sun, Zhimei; 周健; 孙志梅收藏 \| 浏览/下载：5/0 \| 提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD ELASTIC-CONSTANTS MECHANICAL-PROPERTIES SUPERHARD MATERIALS DEBYE TEMPERATURE SINGLE-CRYSTAL 1ST PRINCIPLES HEAT-CAPACITY
	Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory 期刊论文 Journal of Physical Chemistry B, 2008, 卷号: 112, 期号: 44, 页码: 13898-13905 C. Lu; X. Y. Kuang; Q. S. Zhu 收藏 \| 浏览/下载：17/0 \| 提交时间：2012/04/13 b1-b2 phase-transition 1st-principles calculations electronic-structure high-temperatures 1st principles bulk modulus nacl crystals halides energy
	First-principles study of shear deformation in TiAl and Ti3Al 期刊论文 Intermetallics, 2007, 卷号: 15, 期号: 3, 页码: 428-435 Y. L. Liu; L. M. Liu; S. Q. Wang; H. Q. Ye 收藏 \| 浏览/下载：20/0 \| 提交时间：2012/04/13 multiphase intermetallics plastic deformation mechanisms Ab initio calculations phase stability prediction aero-engine components stacking-fault energies phase-transformation alloying elements dislocation nucleation electronic-structure elastic-constants room-temperature tensile-strength 1st principles al
	Adhesion and bonding of the Al/TiC interface 期刊论文 Surface Science, 2004, 卷号: 550, 期号: 1-3, 页码: 46-56 L. M. Liu; S. Q. Wang; H. Q. Ye 收藏 \| 浏览/下载：26/0 \| 提交时间：2012/04/14 density functional calculations adhesion carbides coatings wetting metal-ceramic interfaces surface energies first-principles molten aluminum phase-formation 1st principles al wettability oxide semiconductors

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