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• First-Principles Study of the Influence of Lattice Misfit on the Behavior and the Ductility Effect of Hafnium in Ni-Ni₃Al System

  来源： 《Acta Metallurgica Sinica2014年第1期》——Yuxi Wu Jia Guo Jieshan Hou Wanglin Zhang Renzhong Huang Xianguo Liu Xiufang Ma Qianfeng Zhang

  First-Principles Study of the Influence of Lattice Misfit on the Behavior and the Ductility Effect of Hafnium in Ni-Ni3Al SystemYuxi Wu1,Jia Guo1,Jieshan Hou2,Wanglin Zhang1,Renzhong Huang3,Xianguo...:Two Ni/Ni3Al-interface-contained cluster models with/without lattice misfit are studied by first-principles method to clarify the debates about......

• First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxide

  来源： 《Journal of Rare Earths2014年第8期》——A.G.El Hachimi H.Zaari A.Benyoussef M.El Yadari A.El Kenz

  First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxideA.G.El Hachimi1,H.Zaari1,A.Benyoussef1,2,3,M.El Yadari1,4,A.El Kenz11. Laboratoire de Magnétisme et Physique des Hautes Energies, LMPHE (URAC 12), Département de Physique, B.P.1014, Faculté des Sciences,Université Mohammed V-Agdal3. Hassan ,II Academy of Science and Technology4. Department of Science......

• First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxide

  来源： 《JOURNAL OF RARE EARTHS2014年第8期》——A.G.El Hachimi H.Zaari A.Benyoussef M.El Yadari A.El Kenz

  First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxideA.G.El Hachimi1,H.Zaari1,A.Benyoussef1,2,3,M.El Yadari1,4,A.El Kenz11. Laboratoire de Magnétisme et Physique des Hautes Energies, LMPHE (URAC 12), Département de Physique, B.P.1014, Faculté des Sciences,Université Mohammed V-Agdal3. Hassan ,II Academy of Science and Technology4. Department of Science......

• Effect of Zr, Hf, and Sn Additives on Elastic Properties of α₂-Ti₃Al Phase by First-principles Calculations

  来源： 《Journal Of Wuhan University Of Technology Materials Science Edition2017年第4期》——张超彦 侯华 ZHAO Yuhong YANG Xiaomin HAN Peide

  Effect of Zr, Hf, and Sn Additives on Elastic Properties of α2-Ti3Al Phase by First-principles Calculations张超彦1,侯华1,ZHAO Yuhong1,YANG Xiaomin1,HAN Peide21. College of Materials Science and Engineering, North University of China2. College of Materials Science and Engineering, Taiyuan University of Technology摘 要:First-principles calculations within......

• Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2018年第2期》——Weiliang Chen Xueyong Ding Yuchao Feng Xiongjun Liu Kui Liu Z.P.Lu Dianzhong Li Yiyi Li C.T.Liu Xing-Qiu Chen

  Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation toleranceWeiliang Chen1,2,Xueyong Ding1,Yuchao... to theoretically derive the defect formation enthalpies of HEAs. Here, using first-principles calculations within the density functional theory(DFT) in combination of special quasi-random structure......

• Effect of vacancy defects on electronic properties and activation ofsphalerite (110) surface by first-principles

  来源： 《中国有色金属学报(英文版)2010年第3期》——陈建华 陈晔 李玉琼

  Effect of vacancy defects on electronic properties and activation of sphalerite (110) surface by first-principles CHEN Jian-hua(陈建华)1, CHEN Ye(陈 晔)2, LI Yu-qiong(李玉琼)2 1. College of Resources... properties of sphalerite surface is helpful to further understanding the nature of the role of crystal defects in the sphalerite flotation. In this work, the first-principles quantum mechanics calculation......

• A first-principles study on elastic properties and stability of Ti_xV_1-xC multiple carbide

  来源： 《中国有色金属学报(英文版)2011年第6期》——王新洪 张敏 阮立群 邹增大

  A first-principles study on elastic properties and stability of  TixV1-xC multiple carbide WANG Xin-hong1, ZHANG Min2, RUAN Li-qun3, ZOU Zeng-da1 1. Key Laboratory of Liquid Structure... carbides TixV1-xC were investigated by using the first-principles with a pseudopotential plane-waves method. The results show that the equilibrium lattice constants of TixV1-xC show a nearly linear......

• Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study

  来源： 《中国有色金属学报(英文版)2006年第4期》——孙立忠 钟向丽 王金斌 陈效双 陆卫

  Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study    Sun Li-zhong(孙立忠)1, 2, Zhong Xiang-li(钟向丽)1, Wang Jin-bin(王金斌)1, Chen Xiao-shuang(陈效双... properties of the in situ impurity AsHg in Hg0.5Cd0.5Te: first-principles study [J]. Phys Rev B, 2005, 71: 193203(1-4). [18] Hohenberg p, Kohn w. Inhomogeneous electron gas [J]. Phys Rev, 1964, 136......

• First-principles study of phase stability and electronic properties of RhZr

  来源： 《中国有色金属学报(英文版)2011年第10期》——胡洁琼 潘勇 谢明

  First-principles study of phase stability and electronic properties of RhZr HU Jie-qiong, PAN Yong, XIE Ming State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,  Kunming Institute of Precious Metals, Kunming 650106, China Received 25 September 2010; accepted 1 March 2011 Abstract: First-principles calculations were carried out to investigate......

• 合金元素镍对FCC Fe-Cu析出相结构稳定性的影响

  来源： 《中国有色金属学报2013年第10期》——温玉锋 孙 坚

  ; 　     文献标志码:A Effect of alloying element nickel on structural stability of FCC Fe-Cu precipitates studied by first-principles calculations WEN Yu-feng, SUN Jian (School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China) Abstract: The first-principles method based on projector augmented wave pseudo-potential and generalized gradient......