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650093, China Received 27 May 2013; accepted 1 April 2014 Abstract: The adsorption of low-coverage of F and Cl adatoms on the Mg (0001) surface was investigated using first-principles calculations based.... The interaction between Cl and Mg atoms is weaker than the interaction between F and Mg. Key words: first principles; halogens; F; Cl; Mg (0001) surface; adsorption energy 1 Introduction As the lightest......
parameters, the enthalpy of formation, the thermal stability and the elastic constants match well with experiment and the first-principles results. The enthalpy of mixing and the enthalpy of formation... using only first-principles calculations. Another approach is to use (semi-) empirical interatomic potentials, which can deal with more than a million atoms and can calculate the interfacial energy......
alloys and Cu-ZrB2 composites was investigated using scanning electron microscopy, X-ray diffraction and first-principles calculation. The results show that the eutectic B in Cu-B alloys can be modified... as improve its distribution, which should be due to its selective adsorption on ZrB2 surfaces. The first-principles calculation results indicate that Al is preferentially adsobed on ZrB2 (12(__)10......
略偏离计量比的富Ti成分端,Ti反位缺陷的浓度高于Al反位缺陷的；在富Al成分端则相反.不同点缺陷之间均普遍存在相互排斥性,难以聚集,将倾向于向基体中分散和扩散. 关键词:L10-TiAl金属间化合物；点缺陷浓度；形成焓；第一原理；Wagner-Schottky模型 中图分类号:TG111 文献标志码:A First principles.... School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001, China) Abstract: Using the plane wave pseudopotential method in first-principles and Wagner-Schottky model......
Trans. Nonferrous Met. Soc. China 31(2021) 382-390 Basal stacking fault induced twin boundary gliding, twinning disconnection and twin growth in hcp Ti from the first-principles Qi QIAN1*, Zheng-qing... Metallurgy, Central South University, Changsha 410083, China Received 16 March 2020; accepted 6 September 2020 Abstract: First-principles calculations were performed to investigate the structures......
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......
Magnetism and work function of Ni-Cu alloys as metal gatesCHENG Yanming, ZHENG Yongping, HUANG Xu, ZHONG Kehua, CHEN Zhigao, and HUANG Zhigao Department of Physics, Fujian Normal University, Fuzhou 350007, China摘 要:The magnetism and work function of pure Ni(001) and Ni-Cu slab alloys were investigated using first-principles methods based on density......
Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4Benhai YU, Dong CHEN , Yingbin LI and Yonglei JIA College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China摘 要:The plane-wave pseudo-potential method within the framework of first-principles technique is used to investigate......
of Technology2. College of Information and Computer, Taiyuan University of Technology摘 要:A hybrid first-principles/Monte Carlo simulation is combined... with the decrease in Ni contents,and the plasticity of the alloys drops from 84 to 23%.Furthermore,first-principles density function theory calculations were employed to reveal the electronic and magnetic......
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......
