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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......
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......
Ignition-proof mechanism of magnesium alloy added with rare earth La from first-principle study张国英,罗志成,张辉,褚冉College of Physical Science and Technoloy,Shenyang Normal University摘 要:The surface segregation of La and its effect on the oxygen adsorption on a Mg(0001)surface for a coverageΘ=0.25 monolayer were performed by using first-principles......
Ignition-proof mechanism of magnesium alloy added with rare earth La from first-principle study张国英,罗志成,张辉,褚冉College of Physical Science and Technoloy,Shenyang Normal University摘 要:The surface segregation of La and its effect on the oxygen adsorption on a Mg(0001)surface for a coverageΘ=0.25 monolayer were performed by using first-principles......
in combination with the first-principle calculations with the atomic scale simulation ability, the influence of carbon materials doping on the dehydrogenation properties of MgH2 and the micro-mechanism were..., which is beneficial to accelerating hydrogen desorption. The first-principle calculations show that the doping of carbon materials weakens the bonding strength between Mg and H, which results......
Trans. Nonferrous Met. Soc. China 26(2016) 519-526 First-principle calculations of interaction of O2 with pyrite, marcasite and pyrrhotite surfaces Cui-hua ZHAO1, Jian-hua CHEN2, Yu-qiong LI2, Ye... University, Nanning 530004, China Received 7 March 2015; accepted 4 August 2015 Abstract: The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations......
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......
with the experimental results. Key words: Hg1-xCdxTe; arsenic impurity; atom relaxation; bonding mechanism; first-principle study 1 Introduction Mercury cadmium telluride (Hg1-xCdxTe, MCT) is currently one... 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......
elements in Mo were investigated by using Miedema’s model and its related physical parameters, and these results were compared with the results predicted by the first-principle calculations and other’s... O, ROHRER J, ALBE K. Solubility of zirconium and silicon in molybdenum studied by first-principles calculations[J]. Scripta Materialia, 2015, 97: 1-4. [5] LI W,ZHANG G,WANG S,LI B,SUN J. Ductility......