High-pressure melting curve of platinum from ab initio Z method
High-pressure melting curve of platinum from ab initio Z method
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DOI：
10.1103/physrevb.85.174104
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发表时间：
2012-05-07
影响因子：
3.7
通讯作者：
Rosengren, A.
中科院分区：
文献类型：
--
作者：
Belonoshko, A. B.;Rosengren, A.
Pt 广泛用作高压高温实验中的标准品。关于 Pt 热稳定性的现有实验和理论数据并不一致。我们通过从头算分子动力学解决高压 Pt 熔化问题。我们证明了我们计算的熔解曲线与 N. R. Mitra、D. L. Decker 和 H. B. Vanfleet [Phys.修订版 161, 613 (1967)]。他们的数据基于西蒙方程的外推几乎与我们从头开始计算的熔化曲线一致。我们提出 Pt 熔化曲线的形式为 P-m(kbar) = 443.0[(T/T-m)(1.14) - 1]。
Pt is widely used as a standard in high-pressure high-temperature experiments. The available experimental and theoretical data on Pt thermal stability is not consistent. We address the issue of high-pressure Pt melting by ab initio molecular dynamics. We demonstrate a remarkable consistency of our computed melting curve with the experimental data by N. R. Mitra, D. L. Decker, and H. B. Vanfleet [Phys. Rev. 161, 613 (1967)]. The extrapolation of their data, based on the Simon equation, nearly coincides with our ab initio computed melting curve. We propose the Pt melting curve in the form P-m(kbar) = 443.0[(T/T-m)(1.14) - 1].