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基于第一性原理的固氦零点振动能的量子理论计算 被引量:6
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作者 郑兴荣 李高清 +2 位作者 贾利平 孟军霞 李杨 《原子与分子物理学报》 CAS CSCD 北大核心 2016年第6期1100-1106,共7页
基于第一性原理,运用原子团簇理论和Hartree-Fock Self-Consistent-Field从头算法计算了高压固氦hcp结构在平衡位置r=1.75-2.6附近的原子相互作用能,并使用1stOpt软件拟合出固氦的零点振动频率,得到零点振动能、Gruneisen系数及零点振... 基于第一性原理,运用原子团簇理论和Hartree-Fock Self-Consistent-Field从头算法计算了高压固氦hcp结构在平衡位置r=1.75-2.6附近的原子相互作用能,并使用1stOpt软件拟合出固氦的零点振动频率,得到零点振动能、Gruneisen系数及零点振动压强,最后与实验值做了比较.结果表明:固氦晶体在其各自平衡位置附近的运动可近似为简谐振动;固氦晶体的零点振动频率随着摩尔体积的增大而减小;零点振动能占多体相互总能的比例超过5%,已不可忽略,其比例随摩尔体积的增加而增大;零点振动能随原子间距和摩尔体积的增大而减小;Gruneisen系数随着摩尔体积的增大而增大,并始终处于1和2之间;零点振动引起的压强与实验值曲线趋势完全一致,但比实验值稍小,零点振动压强对总压强的贡献随着摩尔体积的增大由8%增大到50%左右,由此引起的零点振动压强值的贡献越来越大. 展开更多
关键词 固氦 HARTREE-FOCK self-consistent-field从头算法 1stOpt软件 零点振动能 零点振动频率 Gruneisen系数 零点振动压强
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Effect of radiation on compressibility of hot dense sodium and iron plasma using improved screened hydrogenic model with𝑙splitting
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作者 Amjad Ali G Shabbir Naz +4 位作者 Rukhsana Kouser Ghazala Tasneem M Saleem Shahzad Aman-ur-Rehman M H Nasim 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第3期225-236,共12页
High pressure investigations of matter involve the study of strong shock wave dynamics within the materials which gives rise to many thermal effects leading to dissociation of molecules,ionization of atoms,and radiati... High pressure investigations of matter involve the study of strong shock wave dynamics within the materials which gives rise to many thermal effects leading to dissociation of molecules,ionization of atoms,and radiation emission,etc.The response of materials experiencing a strong shock can be determined by its shock Hugoniot calculations which are frequently applied in numerical and experimental studies in inertial confinement fusion,laboratory astrophysical plasma,etc.These studies involve high energy density plasmas in which the radiation plays an important role in determining the energy deposition and maximum compressibility achieved by the shock within material.In this study,we present an investigation for the effect of radiation pressure on the maximum compressibility of the material using shock Hugoniot calculations.In shock Hugoniot calculations,an equation of state(EOS)is developed in which electronic contributions for EOS calculations are taken from an improved screened hydrogenic model with−l splitting(I-SHML)[High Energy Density Physics(2018)2648]under local thermodynamic equilibrium(LTE)conditions.The thermal ionic part calculations are adopted from the state of the art Cowan model while the cold ionic contributions are adopted from the scaled binding energy model.The Shock Hugoniot calculations are carried out for sodium and iron plasmas and our calculated results show excellent agreement with published results obtained by using either sophisticated self-consistent models or the first principle study. 展开更多
关键词 self-consistent-field methods thermodynamics of plasmas average atom model shock Hugoniot calculation
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