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J. Cent. South Univ. Technol. (2010) 17: 888-894 DOI: 10.1007/s11771-010-0572-7 First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2 LIU Xiao-liang(刘小... with experiment shows that the present theory is reasonable. Key words: MoSi2; Al-doping; electronic structures; elastic properties; first-principle 1 Introduction MoSi2 has many excellent properties......
structures and optical properties of pure VO2 and Au-doped VO2 were studied using the first-principle calculations, including energy gap, density of states, Mulliken population, dielectric function...J. Cent. South Univ. (2017) 24: 270-275 DOI: 10.1007/s11171-017-3427-2 First-principle study of electronic structure and optical properties of Au-doped VO2 HUANG De-wei(黄德伟)1, ZHAO Cui-hua(赵翠华)1......
Microstructure and mechanical properties of CoCrNi-Mo medium entropy alloys:Experiments and first-principle calculationsRuobin Chang1,2,Wei Fang1,2,Jiaohui Yan2,Haoyang Yu2,Xi Bai2,Jia Li3,Shiying...="ChDivSummary" name="ChDivSummary">The effect of Mo additions on the microstructures and mechanical properties of CoCrNi alloys was investigated,meanwhile,ab initio calculations are performed to quantitatively......
First-Principle Calculations of the MgYA4(A=Co and Ni)Phase with AuBe5-Type StructureNa Wang1,Wei-Bing Zhang2,Bi-Yu Tang3,En-Jie He1,Mao-Lian Zhang11. College of Electrical and Electronic Engineering...:First-principles calculations have been performed to study the structural,mechanical and magnetic properties of the MgYCo4 and MgYNi4 phases in AuBe5-type......
Crystal structure of Mg3Pd from first-principles calculations DENG Yong-he(邓永和)1, WANG Tao-fen(王桃芬)1, ZHANG Wei-bing(张卫兵)1, TANG Bi-yu(唐璧玉)1, ZENG Xiao-qin(曾小勤)2, DING Wen-jiang(丁文江)2 1. Key... by first-principles calculations based on the density functional theory. The total energy, formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability......
First principle study on the possibilities of magnetism in one-dimensional In and T1 atomic wires with the full-potential linearized augmented plane wave method Zhili ZHU1,Yu JIA1,Jinhua GU1,Xing...; Atomic wire; First-principle study; [全文内容正在添加中] ......
alloys; first-principle calculations; electronic structure; elastic properties 1 Introduction The transition metals and their inter-metallic alloys are promising structural materials because... and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022......
and Sciences, Baoji 721007, China; 4. Department of Physics, Northwest University, Xi’an 710069, China Received 17 August 2010; accepted 15 November 2010 Abstract: The first-principle calculations.... Key words: titanium borides; first-principle calculations; mechanical properties; density of states; Mulliken atomic population analysis 1 Introduction With the actual increasing interest......
够很好地吻合. 关键词:Ag/CuO复合材料;界面;稳定性;第一性原理 中图分类号:TM 201.4; TB 333 文献标识码: A First principle calculation of stabilities of Ag/CuO composites interfaces and ZHOU...) Co., LTD., Beijing 100055, China) Abstract: The stability of interfaces was investigated by first-principles calculations calculated of interfaces and high resolution electron microscopy analyses......
examination. Elastic properties of these phases were further measured by nano-indentation, and meanwhile calculated with first-principle (FP) calculations. It is found that the crystal structure of Ti(Cu,Pt... with Pt content. Key words: Ti-Cu-Pt phase; crystal structure; X-ray diffraction; first-principle calculations; elastic properties 1 Introduction Ti-Cu intermetallic compounds have been used......