aMary 过去怕黑 正在翻译,请等待...[translate] aforgiveness-The Key to Wholesmeness Wholesmeness的饶恕这钥匙[translate] a这就是他生活的地方 正在翻译,请等待...[translate] aab initio molecular dynamics simulation 从开始起分子动力学模仿[translate]...
phase transitionhigh-pressure effects in solidssemiconductorsPressure-induced phase transition in MgS is studied using a constant pressure ab initio molecular dynamics method, and a solid evidence of existence of its high-pressure phase is provided. As predicted by total energy calculations, MgS ...
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment ...
Ab initio molecular dynamicsImpurity incorporationCalcium carbonateDensity functional theoryCharge compensation schemesIncorporation modesTrivalent rare-earth elements (REEs) readily incorporate in Ca-bearing minerals such as calcite (CaCO3), a phenomenon with important implications for the use of REEs as ...
Liquid and amorphous Ni64B36 alloys were simulated by ab initio molecular dynamics. 运用从头算分子动力学模拟了液体以及猝冷后形成的非晶态Ni64B36合金体系,得到了它们的对相关函数、结构因子、键对分析方面的结构信息,与实验结果相当一致;结果表明,猝冷得到的合金性质与液体合金性质相似,为非晶态结构。 3. ...
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, cove...
Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation In this study, ab initio molecular dynamics, imple L Barnard,D Morgan - 《Journal of Nuclear Materials Materials Aspects of Fission & Fusion》 被引量: 14发表: 2014年...
physics computing/ ab initio molecular-dynamics simulationatomic structureelectronic statesThe atomic structure and the electronic states of complex liquids, such as liquid chalcogens, which consist of the chain- and/or the ring-molecules, are investigated by means of the ab initio molecular-dynamics ...
Ab initio molecular dynamics simulations on a liquid In_(20)Sn_(80) alloy have been carried out at six different temperatures from 798 to 1193 K. We have studied the temperature-dependent structure properties, including binding energy, volume, pair correlation function, coordination number, structur...
Ab initio molecular dynamics simulation of the Cu(110)-water interface.Ab initio molecular dynamics simulation of the Cu(110)-water interface.The results of a first principles simulation of the Cu(110)-water interface are presented. The calculations were carried out using ab initio Car-Parrinello...