Variational calculation of Helmholtz free energies with applications to the sp-type liquid metals
Variational calculation of Helmholtz free energies with applications to the sp-type liquid metals
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DOI：
10.1088/0305-4608/16/3/010
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发表时间：
1986-03
期刊：
影响因子：
--
通讯作者：
D. H. Li;X. Li;S. Wang
中科院分区：
文献类型：
--
作者：
D. H. Li;X. Li;S. Wang
作者最近提出的计算亥姆霍兹自由能的方法（1984），包括对近乎自由电子的液态金属的常见高阶赝势微扰校正，经过严格审查，现已得到改进，以便原则上适用于任何处于液相的 sp 型无序金属。看来，现在可以通过目前描述的几乎所有 sp 型液态金属的变分热力学计算，从第一原理以合理的精度预测平均原子体积、堆积密度参数和相关热量。
The authors' recently suggested approach (1984) for calculating the Helmholtz free energy, including the usual high-order pseudopotential perturbation corrections for the nearly-free-electron-like liquid metals, is critically examined and is now improved so as to be applicable in principle to any sp-type disordered metal in its liquid phase. It appears that the mean atomic volume, the packing density parameter and the related thermal quantities can now be predicted from first principles with reasonable accuracy by the presently described variational thermodynamic calculation for nearly all the sp-type liquid metals.