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Trans. Nonferrous Met. Soc. China 22(2012) 286-390 Structural, magnetic and electronic properties of FeF2 by first-principle calculation YANG Zhen-hua1, 2, 3, WANG Xian-you1, 2, 3, LIU Li1, 2, 3, SU... of Materials Design and Preparation Technology of Hunan Province, Xiangtan University, Xiangtan 411105, China Received 8 April 2011; accepted 16 June 2011 Abstract: First-principle calculation was used......
First-principle investigation on mechanism of Ca ion activating flotation of spodumeneFu-Shun Yu,Yu-Hua Wang,Jin-Ming Wang,Zhen-Fu Xie,Lei ZhangSchool of Minerals Processing and Bioengineering, Central South University摘 要:Different hypotheses of the activation mechanisms of metallic ions for silicate minerals flotation were stated in this work......
Existence patterns of Dy in β-NiAl from first-principles calculationsTian Zhang,Hong-Bo Guo,Sheng-Kai Gong,Hui-Bin XuSchool of Materials Science and Engineering,Beihang University摘 要:first-principles density functional theory.The results show that Dy could hardly substitute for either Ni or Al atoms......
Mechanical properties of Mn-doped ZnO nanowires studied by first-principles calculationsZhan-jun Gao, You-song Gu, Xue-qiang Wang, and Yue Zhang School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China摘 要:First-principles calculations were performed to investigate the mechanical properties of ZnO......
agreement with experimental results. Key words: zinc dialkyldithiophosphate; lubrication mechanism; quantum chemistry calculations 二烷基二硫代磷酸锌(ZDDP)是一种重要的润滑油添加剂, 具有优良的抗磨性能, 被广泛地应用于发动机油, 液压油及齿轮油中. 有关ZDDP性......
using first-principles density functional theory calculations. Our results show that similar electronic structures are found for the MgAl 2 O 4 and MgO tunneling barriers. The calculated direct...Electronic structures of new tunnel barrier spinel MgAl2O4:first-principles calculationsZHANG Delin a , XU Xiaoguang a , WANG Wei b , ZHANG Xin a , YANG Hailing a , WU Yong a , MA Chuze a , and JIANG......
First-Principle Investigation of O2 Adsorption on the NiTi Alloy (110) SurfaceYingjie HUA, Xin LIU Changgong MENG and Dazhi YANGDepartment of Materials Engineering, Dalian University of Technology, Dalian 116023, ChinaDepartment of Chemistry, Dalian University of Technology, P.O.Box 288, Dalian 116023, ChinaDepartment of Chemistry, Hainan Normal University, Haikou 571158, China摘 要:
First-principles calculations of lattice stability of technetium and rhenium TAO Hui-jin(陶辉锦)1, 2, 3, CHEN Wei-min(陈伟民)1, 2, ZHOU Wen(周 文)4, WANG He-nan(王赫男)1, 2 1. School of Materials... methods based on fitting and extrapolation of experimental data, first-principles methods can be applied to the calculations of total energy, electronic structure and other physical properties......
Chemical Bond Calculations of Crystal Growth of KDP and ADP Xue Dongfeng1,Xu Dongli1 (1.State Key Laboratory of Fine Chemicals, Department of Materials Science and Chemical Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, China) Abstract:A novel method was proposed to calculate the crystal morphology (or growth habit) on the basis of chemical bond......
First-principles calculations on spin-polarized transport properties of Mn4O4 clusterZhen-Xiang Dai1,Gan-Hong Zheng1,Bing Wang1,Wei-Wei Wang1,Yong-Qing Ma1,Zhi Zeng21. School of Physics and Materials Science, Anhui University2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences摘 要:Taking the Mn4O4 cluster......