First-principles calculation of elastic property and sound velocity of NaI under high pressure
The elastic properties of B1-B33 structure sodium iodine are investigated by ab initio plane-wave pseudopotential density functional method. The pressure dependences of elastic constants and bulk modulus B are calculated using the energy consideration and the Hooke's law is presented. The results are consistent with the experimental data and those calculated by the other workers. Moreover, the sound velocities of B1 and B33 structures in principal directions are investigated under various pressures for the first time.
国家科技期刊平台
NSTL
万方数据
维普
