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Assessing the performance of exchange-correlation functionals on lattice constants of binary solids at room temperature within the quasiharmonic approximation 期刊论文
PHYSICAL REVIEW B, 2023, 卷号: 108, 期号: 2, 页码: 9
作者:  Shao, Xiaofei;  Liu, Peitao;  Franchini, Cesare;  Xia, Yi;  He, Jiangang
收藏  |  浏览/下载：11/0  |  提交时间：2024/01/08
STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS 期刊论文
MATERIALI IN TEHNOLOGIJE, 2022, 卷号: 56, 期号: 2, 页码: 149-157
作者:  Liu, Jide;  Wang, Xue;  Du, Xaoming;  Xie, Ming;  Li, Jinguo;  Zhao, Shangqiang;  Zhou, Yizhou;  Zhang, Qiao;  Fang, Jiheng
收藏  |  浏览/下载：136/0  |  提交时间：2022/07/01
AgNi10 alloy  ab initio calculations  elastic anisotropy  thermodynamic properties  
Coexistence of intrinsic piezoelectricity and ferromagnetism induced by small biaxial strain in septuple-atomic-layer VSi2P4 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 48, 页码: 28359-28364
作者:  Guo, San-Dong;  Mu, Wen-Qi;  Zhu, Yu-Tong;  Chen, Xing-Qiu
收藏  |  浏览/下载：205/0  |  提交时间：2021/03/15
Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 149, 页码: 143-152
作者:  Wang, HT;  Han, EH;  Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：155/0  |  提交时间：2018/06/05
Stress-corrosion Cracking  Generalized-gradient Approximation  Pwr Primary Water  Crevice Corrosion  Oxide-films  Dissociative Adsorption  Electrochemical Noise  Pressurized-water  Aqueous-solutions  Pure Water  
Half-Metallicity in Co-Doped WSe2 Nanoribbons 期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 9, 期号: 44, 页码: 38796-38801
作者:  Xu, Runzhang;  Liu, Bilu;  Zou, Xiaolong;  Cheng, Hui-Ming;  Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
收藏  |  浏览/下载：124/0  |  提交时间：2018/01/10
Half-metal  Transition-metal Dichalcogenides  Doping Spintronics  Density Functional Theory Calculations  
Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy 期刊论文
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2016, 卷号: 123, 期号: 6, 页码: 991-1007
作者:  Latyshev, A. M.;  Bakulin, A. V.;  Kulkova, S. E.;  Hu, Q. M.;  Yang, R.
收藏  |  浏览/下载：105/0  |  提交时间：2021/02/02
Ab-Initio Study of the Role of Mg2Si and Al2CuMg Phases in Electrochemical Corrosion of Al Alloys 期刊论文
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2015, 卷号: 162, 期号: 9, 页码: C503-C508
作者:  Qin, Yi-Fa;  Wang, Shao-Qing;  yfqin10s@imr.ac.cn
收藏  |  浏览/下载：186/0  |  提交时间：2016/04/21
Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces 期刊论文
Computational Materials Science, 2015, 卷号: 97, 页码: 55-63
作者:  S. E. Kulkova;  A. V. Bakulin;  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：154/0  |  提交时间：2015/01/14
Adsorption  Tial Surfaces  Oxygen Diffusion  Electronic Structure  Density-functional Theory  Total-energy Calculations  Titanium-aluminum-alloys  Wave Basis-set  Oxidation Behavior  Ti-al  Initial Oxidation  Elastic-constants  1st-principles  Hydrogen  
Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa 期刊论文
Journal of Magnetism and Magnetic Materials, 2015, 卷号: 378, 页码: 1-6
作者:  J. M. K.;  Gao Al-zyadi, G. Y.;  Yao, K. L.
收藏  |  浏览/下载：134/0  |  提交时间：2015/05/08
Quaternary-heusler Alloy  Half-metal  Electronic Structures  First-principles  Ternary  1st-principles  Spintronics  Systems  Phases  
Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy 期刊论文
Journal of Experimental and Theoretical Physics, 2015, 卷号: 120, 期号: 2, 页码: 257-267
作者:  A. V.;  Kulkova Bakulin, S. E.;  Hu, Q. M.;  Yang, R.
收藏  |  浏览/下载：138/0  |  提交时间：2015/05/08
Total-energy Calculations  Wave Basis-set  Titanium Aluminides  Oxidation Behavior  Initial Oxidation  Elastic-constants  Al  Adsorption  Hydrogen  System