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ATOMISTIC: 作品数：102被引量：164H指数：6; 导出分析报告; 相关领域：理学更多>>; 相关作者：王皓更多>>; 相关机构：上海交通大学中国科学院山西煤炭化学研究所湖南大学中国科学院更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金高等学校学科创新引智计划更多>>

Atomistic understanding of capacity loss in LiNiO_(2)for high-nickel Li-ion batteries:First-principles study: 《Chinese Physics B》2024年第5期625-629,共5页彭率陈丽娟何长春杨小宝; Project supported by the Science Fund of the Guangdong Major Project of Basic and Applied Basic Research,China(Grant No.2019B030302011);the Fund of the Science and Technology Program of Guangzhou,China(Grant No.202201010090)。; Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO_(2)is investigated,where various supercell shapes are considered in order to obtain the formati...; 关键词：Li-ion battery ground state formation energy oxygen vacancy Li/Ni antisite

Atomistic evaluation of tension–compression asymmetry in nanoscale body-centered-cubic AlCrFeCoNi high-entropy alloy: 《Chinese Physics B》2024年第1期613-622,共10页邢润龙刘雪鹏; Project supported by the National Natural Science Foundation of China (Grant No.12272118);the National Key Research and Development Program of China (Grant No.2022YFE03030003)。; The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In...; 关键词：high-entropy alloys body-centered-cubic NANOWIRE tension–compression asymmetry atomistic simulations

Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic(LBE-O): 《Chinese Physics B》2023年第3期384-395,共12页周婷高星马志伟常海龙申铁龙崔明焕王志光; the National Natural Science Foundation of China(Grant No.U1832206).; Classical molecular dynamics simulations with global neural network machine learning potential are used to study early stage oxidation and dissolution behaviors of bcc Fe surfaces contacting with stagnant oxygen disso...; 关键词：liquid lead-bismuth eutectic(LBE) global neural network(G-NN)potential DISSOLUTION

Investigation of the structural and dynamic basis of kinesin dissociation from microtubule by atomistic molecular dynamics simulations: 《Chinese Physics B》2022年第5期756-765,共10页Jian-Gang Wang Xiao-Xuan Shi Yu-Ru Liu Peng-Ye Wang Hong Chen Ping Xie; Kinesin is a molecular motor that can step processively on microtubules via the hydrolysis of ATP molecules.An important factor characterizing the processivity of the kinesin motor is its dissociation from the microtu...; 关键词：KINESIN DISSOCIATION energy landscape molecular dynamics simulation

Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate: 《Chinese Physics B》2020年第12期498-505,共8页Zhi-Qiang Hu Jian-Li Shao Yi-Fan Xie Yong Mei; Project supported by Beijing Institute of Technology Research Fund Program for Young Scholars.; Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is...; 关键词：silica glass DENSIFICATION FRACTURE strain rate atomistic simulation

Effect of grain boundary structures on the behavior of He defects in Ni:An atomistic study: 《Chinese Physics B》2017年第9期137-143,共7页龚恒风严岩张显生吕伟刘彤任啟森; Project supported by the Program of International S&T Cooperation,China(Grant No.2014DFG60230);the National Basic Research Program of China(Grant No.2010CB934504);Strategically Leading Program of the Chinese Academy of Sciences(Grant No.XDA02040100);the Shanghai Municipal Science and Technology Commission,China(Grant No.13ZR1448000);the National Natural Science Foundation of China(Grant Nos.91326105 and 21306220); We investigated the effect of grain boundary structures on the trapping strength of HeN（N is the number of helium atoms） defects in the grain boundaries of nickel. The results suggest that the binding energy of an i...; 关键词：molecular dynamics trapping strength helium defect grain boundary

A damping boundary condition for atomistic-continuum coupling: 《Chinese Physics B》2017年第6期508-515,共8页张杰 Kiet Tieu Guillaume Michal 朱洪涛张亮苏利红邓关宇王辉; the financially support from the Japan Society for the promotion of Science (JSPS) for his fellowship; The minimization of spurious wave reflection is a challenge in multiscale coupling due to the difference of spatial resolution between atomistic and continuum regions. In this study, a new damping condition is present...; 关键词：multiscale modeling spurious wave reflection coarse-fine decomposition nonlinear damping

Influence of shockwave profile on ejecta from shocked Pb surface:Atomistic calculations: 《Chinese Physics B》2016年第8期274-278,共5页任国武张世文洪仁楷汤铁钢陈永涛; supported by the National Natural Science Foundation of China(Grant Nos.11472254 and 11272006); We conduct molecular dynamics simulations of the ejection process from a grooved Pb surface subjected to supported and unsupported shock waves with various shock-breakout pressures（PSB） inducing a solid–liquid phas...; 关键词：ejecta mass total amount shock wave profiles jet velocity difference

Coupling of two-dimensional atomistic and continuum models for dynamic crack被引量：1: 《Chinese Physics B》2014年第11期651-660,共10页任国武汤铁钢; supported by the National Natural Science Foundation of China(Grants Nos.11102191 and 11172279);the Development Foundation of Institute of Fluid Physics,Chinese Academy of Engineering Physics(Grant No.SFZ20120402); A concurrent multiscale method of coupling atomistic and continuum models is presented in the two-dimensional system. The atomistic region is governed by molecular dynamics while the continuum region is represented by...; 关键词：concurrent multiscale method phonon filter dynamic crack

Rotational viscosity of a liquid crystal mixture: a fully atomistic molecular dynamics study: 《Chinese Physics B》2009年第10期4380-4385,共6页张然彭增辉刘永刚郑致刚宣丽; Project supported by the National Natural Science Foundation of China (Grant Nos 60578035 and 60736042); Fully atomistic molecular dynamics （MD） simulations at 293, 303 and 313 K have been performed for the four- component liquid crystal mixture, E7, using the software package Material Studio. Order parameters and orie...; 关键词：rotational viscosity molecular dynamic simulation nematic liquid crystal MIXTURE

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