共搜索到591条信息，每页显示10条信息，共60页。用时：0小时0分0秒468毫秒
Density Function Theory Study of Electronic,Optical and Thermodynamic Properties of CaN2,SrN2 and BaN2徐士涛1,张丽琴1,CHENG Yan21. College of Physics and Electronic Information, Huaibei Normal University2. College of Physical Science and Technology, Sichuan University摘 要:We put forward a first-principles density-functional theory about the impact of pressure......
investigated by the first-principles calculation. Moreover, the heterogeneous nuclei mechanism of NbC particle was also analyzed. The results showed that the stacking sequences have a great influence...First Principle Calculation of NbC Precipitation Competition between TiC Particle and Ferrite Matrix熊辉辉1,2,ZHANG Henghua1,ZHANG Huining2,Gan Lei21. State Key Laboratory of Advanced Special Steel......
id="ChDivSummary" name="ChDivSummary">In this paper,we reported a first-principles investigation on the structural and electronic properties of O adsorption on the γ-TiAl(111) surface,to illustrate......
temperature ceramics. By employing two-region modeling method, the stability and oxygen adsorption behavior of TMB2 surfaces were investigated by first-principles calculations based on density functional theory......
-corrected scanning-transmission electron microscopy and first-principles calculations.Nanometer-sized MgYZn4 precipitates were formed through ordered substitutions of Y with 50% Mg atoms......
formation energy.Employing first-principles calculations,we investigated the twin boundary segregation of alloying elements and their impact on the twin boundary energy in aluminum.Alloying elements......
by molecular dynamics(MD) simulations. The effects of the silicon-rich phase and Mg-containing structure on corrosion were studied by first-principles methods.According to the simulations, corrosion......
by first-principles calculations, we found that Al doping will enhance the ductility of Mg2Si. The underlying mechanism is that Al doping could reduce the electronic exchange effect between Mg and Si......
photoelectron spectroscopy, copper ion adsorption experiments, first-principles calculations, and Hallimond tube cell flotation experiments. The results show that copper ions activate the chalcopyrite... atoms on the surface occurs. 2) First-principles calculations show that the adsorbed copper reacts with the surface sulfur, further affecting the electronic structures of the second and inner layers......
, Central South University, Changsha 410083, China)Abstract:Using first-principles based on density functional theory, the effect of multivacancies defect and boron/nitrogen doping on the eletronic......
