摘要
基于第一性原理,运用原子团簇理论和Hartree-Fock方法计算了固氖fcc结构最近邻原子间距为1.6~2.5的零点振动能、Gruneisen系数及其零点振动压强,并与已有文献进行比较.结果表明：固氖晶体的零点振动能相对于多体相互总能很小,大约为总能的6%左右,但不可忽略,且零点振动能随着原子间距和体积的增大而减小;Gruneisen系数随着体积的增大而增大,并始终处于1和2之间;零点振动引起的压强与前人的结果符合很好,零点振动对压强的贡献大约为总压强的3%左右,因而由此引起的压强计算误差并不大,但体积减小到某一固定值时须考虑零点振动压强,不可忽略.
Based on the first-principle,the zero-point vibration energy,Gruneisen coefficient and the zeropoint vibration pressure of solid neon are calculated by using the atomic clusters theory combined with Hartree-Fock method in the atomic distance of 1.65~2.60 ,which are compared with the former theoretical calculation.The results show that the zero-point vibration energy of solid neon is only 6% of the many-body interaction energy,but should not be neglected,which decreases with the increasing of interatomic distance and molar volume.Gruneisen coefficient increases with the increasing of the molar volume,and its value remains 1~2.The zero-point vibration pressure accord well with the former theoretical calculation,and is about 3% of the total pressure.Although the calculation error of total pressure caused by zero-point vibration pressure is small,but the zero-point vibration pressure can’t be ignored when the molar volume is reduced to a fixed value.
出处
《宁夏大学学报（自然科学版）》
CAS
2016年第4期429-433,共5页
Journal of Ningxia University(Natural Science Edition)
基金
国家自然科学基金资助项目(11565018)
陇东学院青年科技创新项目(XYZK1501)
作者简介
郑兴荣（1986-），男，讲师，硕士，主要从事凝聚态物理与材料计算研究．
