Theoretical solid and liquid state shock Hugoniots of Al, Ta, Mo and W
Theoretical solid and liquid state shock Hugoniots of Al, Ta, Mo and W
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DOI：
10.1088/0953-8984/16/28/004
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发表时间：
2004-07
期刊：
影响因子：
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通讯作者：
A. Verma;R. Rao;B. Godwal
中科院分区：
文献类型：
--
作者：
A. Verma;R. Rao;B. Godwal
我们展示了 Al、Ta、Mo 和 W 的固相和液相的 Hugoniots。液相计算是在修正刚性球（CRIS）模型的基础上进行的。固相的 0 K 等温线是我们计算的必要输入，是通过交换相关项的广义梯度近似 (GGA) 的全势第一原理电子结构计算获得的。根据最近发表的基于位错介导熔化的模型获得了作为压力函数的熔化曲线，并与使用林德曼准则的熔化曲线进行了比较。尽管绝热压力-体积曲线受熔化的影响很小，但压力-温度曲线却显示出显着的变化。
We present the Hugoniots of Al, Ta, Mo and W in their solid as well as liquid phases. The liquid phase calculations are carried out on the basis of the corrected rigid spheres (CRIS) model. The 0 K isotherm of the solid phases, which are the necessary inputs for our computations, have been obtained by full potential first principles electronic structure calculations with generalized gradient approximation (GGA) for the exchange–correlation terms. The melting curve as a function of pressure was obtained according to the recently published model based on dislocation mediated melting, and also compared with that using Lindemann criterion. Though the adiabatic pressure–volume curve is affected little by melting, the pressure–temperature curve shows substantial change.