The melting temperature of bulk silicon from ab initio molecular dynamics simulations

被引：25

作者：

Yoo, Soohaeng ^{[2
]}

Xantheas, Sotiris S. ^{[2
]}

Zeng, Xiao Cheng ^{[1
]}

机构：

[1] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

[2] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 481卷 / 1-3期

关键词：

SPACE GAUSSIAN PSEUDOPOTENTIALS; LIQUID PHASE-TRANSITION; WATER; PRESSURE; DENSITY; ICE;

D O I：

10.1016/j.cplett.2009.09.075

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We estimated a melting temperature of T-m similar to 1540 +/- 50 K at zero pressure for silicon from constant enthalpy and constant pressure (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations of a coexisting crystalline-liquid phase. The computed Tm is below the experimental melting point of 1685 K, but it is consistent with a previously predicted first-order liquid-liquid phase transition (LLPT) at a critical point T-c similar to 1232 K and P-c similar to -12 kB [P. Ganesh, M. Widom, Phys. Rev. Lett. 102 (2009) 075701], which is in a highly supercooled state. (C) 2009 Published by Elsevier B.V.

引用

页码：88 / 90

页数：3

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