固氖高压物态方程的量子理论计算  

Equation of State of Solid Neon from Quantum Calculation

作　　者：武娜[1] 田春玲[1] 刘福生[2] 匡安农[1] 袁宏宽[1] 郑兴荣[1] 

机构地区：[1]西南大学物理科学与技术学院,重庆400715 [2]西南交通大学高温高压物理研究所,四川成都610031

出　　处：《高压物理学报》2012年第1期41-47,共7页Chinese Journal of High Pressure Physics

基　　金：重庆市重点自然科学基金(CSTC2009BA4005);中央高校基本科研业务费专项资金

摘　　要：运用Hartree-Fock计算方法和原子团簇理论,研究了高压下面心立方晶体氖中的二体相互作用、三体相互作用对中心原子势能及冷能的贡献。结合零点振动能,计算得到了固氖在4～208GPa压强范围内的等温物态方程。结果表明,在较高压强区域内,等温压缩线与高压实验数据符合得非常好;在压强超过100GPa的区域内,计算得到的等温压缩线较目前已有的理论研究结果系统地改善并提高了3%～5%,精确地解释了固氖的高压实验数据。The interaction energy for fcc-neon-crystals at high pressure is calculated by Hartree-Fock method and the atomic cluster theory. The two- and three-body contributions to the static energy are also studied. Incorporating the influence of the zero-point vibration, the equations of state of fcc neon are calculated and compared with the available experimental 300 K isotherm up to the pressure of 208 GPa. It demonstrates that the calculated isotherm is in good agreement with measurements at pressures above 30 GPa. Compared with the recent predictions, the calculated results systematically improve the 300 K isotherm by 3%-5% between 100 and 210 GPa, and imply more static energyvolume relation at high pressure.

关 键 词：二体势 三体势 从头算 固氖 物态方程 

分 类 号：O414.12[理学—理论物理]