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First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteriesRU Qiang,PENG Wei,ZHANG Zhiwen,HU Shejun,and LI Yanling Laboratory... characters and electrochemical properties of various phases in a Sn-Zn electrode,such as formation energy,plateau potential,specific capacity,as well as volume expansion,were calculated by the first......
Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles CalculationXian-Feng Sun1,2,Hai-Tao Wang1,En-Hou Han11. CAS Key Laboratory of Nuclear Materials and Safety...="ChDivSummary">The influence of Cr doping on the surface characteristics of Ni metal, including the surface energy, work function,adsorption and dissociation, has been investigated by means of first......
First-principles Study on Adsorption of Au Atom on Hydroxylated SiO2 Surface万淼1,2,洪汉烈21. School of Mathematics and Physics,China University of Geosciences2. Faculty of Earth Sciences,China University...) surface was studied using the first-principles calculations with general gradient approximation (GGA). The results of adsorption energies and density of electronic states (DOS) suggest that the hollow......
First-principles investigation of mechanical and electronic properties of LaAg5 Laves phase under pressure高恩强1,黄福祥1,陈志谦2,王兰兰1,张照超11. College of Materials Science & Engineering Chongqing University... properties of LaAg5 compound were investigated employing the first-principles method based on the density functional theory. The mechanical results demonstrated that bulk modulus, shear modulus and Young’s......
and simulations. Key words: first-principles calculation; linear synchronous transit method; Al cluster; configuration evolution 1 Introduction Recently Aln clusters attract many researchers’ attention because... in this study by a first-principles pseudo-potential plane-wave method. A special consideration was focused on the evolution of these cluster isomers. 2 Calculation models and method CASTEP (Cambridge......
Formation of ordered precipitates in Al-Sc-Er-(Si/Zr) alloy from first-principles studyXiaomin Liu1,2,Qian Wang2,Chuan Zhao3,Hongping Li4,Mingliang Wang1,Dong Chen1,2,5,Haowei Wang21. State Key... Aircraft Design and Research Institute摘 要:The nucleation properties and stability of the ordered precipitates in Al-Sc-Er alloy were extensively studied by first......
on first-principles SUN Shun-ping1, LI Xiao-ping1, LEI Wei-ning1, WANG Hong-jin1, WANG Xian-cai2, JIANG Hai-feng2, LI Ren-xing1, JIANG Yong3, YI Dan-qing3 (1. School of Materials Engineering, Jiangsu... Science and Engineering, Central South University, Changsha 410083, China) Abstract: The first-principles pseudopotential plane-wave calculation was used to study the energies and the electronic......
First-Principles Calculations for Stable β-Ti–Mo Alloys Using Cluster-Plus-Glue-Atom ModelFushi Jiang1,2,3,Chang Pang4,Zhaoyang Zheng5,Qing Wang1,Jijun Zhao1,Chuang Dong11. Key Laboratory... using the first-principles calculations and the Young’s modulus agrees with the experimental values.Also the formulated structural unit [Mo-Ti14]Mo is indeed verified by the cluster expansion method.This......
Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles studyHui Xing1,Anping Dong1,Jian Huang2,Jiao Zhang1,3,Baode Sun1,3,41. Shanghai Key Lab... the same basic set. Furthermore, some recently proposed criteria for brittleness and toughness have not been used to analyze its deformation behavior. Thus, first-principles calculation was applied......
410083, China) Abstract: A first-principles study on elastic and thermal properties of intermetallic silicides with 16H crystal structure, Zr5Si3 and Zr3Ti2Si3, was done, using the pseudopotential..., the cause of different anisotropic CTE in these two systems was discussed. Key words: first-principles calculations; thermal properties; elastic properties; intermetallic silicides ......
