固态氩弹性性质的量子力学从头计算

本文从量子力学第一性原理出发,用平面波赝势 (PWP)结合广义梯度近似(GGA)密度泛函理论方法,计算了零温下固态氩晶体0～82 GPa压力范围内的弹性性质,体系电子-离子相互作用采用硬赝势描述.计算结果与静高压实验数据良好相符,通过计算表明采取合理的方法和计算参数,惰性气体固态晶体高压下的力学性质可以比较准确地计算出来,这可为实验上难于进行研究的物质提供有意义的参考.

First principles calculation of elastic properties of solid argon at high pressures

Ab initio electronic structure and plane wave total-energy calculation were performed for fcc structure solid argon to study volume dependences of elastic constants and bulk modulus up to 82 GPa static pressure at 0 K. Norm-conserving pseudopotential was used describe electron-ion interaction. GGA-PBE non-local gradient-corrected exchange-correlation function was used in self-consistent total energy calculations. The calculation results are in good agreement with static pressure experimental data. According to theoretical and experimental data, mechanic properties of rare gas solid can be calculated exactly with reasonable method and computer parameter. There is little different between data of this work and Toshiaki, Which indicates it is little different as norm-conserving or ultra-soft pseudopotential used to describe electron-ion interaction.