Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis

被引：5

作者：

Lepeshkin, S. V. ^{[1
,2
]}

Magnitskaya, M. V. ^{[3
]}

Matsko, N. L. ^{[1
]}

Maksimov, E. G. ^{[1
]}

机构：

[1] Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia

[2] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Oblast, Russia

[3] Vereshchagin Inst High Pressure Phys, Troitsk 142190, Moscow Oblast, Russia

来源：

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS | 2012年 / 115卷 / 01期

基金：

俄罗斯基础研究基金会;

关键词：

Lattice Dynamic; Phonon Frequency; Pair Correlation Function; Dynamic Structure Factor; Quantum Molecular Dynamic;

D O I：

10.1134/S1063776112060076

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The melting and lattice dynamics of sodium are studied by quantum molecular dynamics simulation, i.e., with allowance for anharmonicity, at pressures up to 1 Mbar and temperatures up to 1000 K. The simulation results agree well with the experimental data and our earlier calculation performed ab initio in the quasi-harmonic approximation. The simulation results demonstrate that anharmonic interactions weakly affect the melting curve and the phonon frequencies of Na up to near-melting temperatures.

引用

页码：105 / 111

页数：7

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