Simulation of α-Zr structural stability under pressure using the molecular dynamics method

被引：5
|
作者：
Trubitsyn, VY [1 ]
Dolgusheva, EB [1 ]
Salamatov, EI [1 ]
机构：
[1] Russian Acad Sci, Ural Div, Inst Physicotech, Izhevsk 426001, Russia
来源：
PHYSICS OF THE SOLID STATE | 2005年 / 47卷 / 10期
基金：
俄罗斯基础研究基金会;
关键词：
D O I：
10.1134/1.2087727
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The structural stability of alpha-Zr was studied using the molecular dynamics method in wide temperature and pressure ranges. The interatomic interaction was described by a pair potential calculated within the Animalu pseudopotential model. The potential parameters were selected using alpha-Zr phonon spectra. The features in the dynamics of the alpha-beta and alpha-omega phase transitions at various temperatures and pressures were considered. The calculated hysteresis of forward and backward phase transitions and its pressure and temperature dependences are discussed. The data obtained were used to plot phase equilibrium lines in the P-T phase diagram. (c) 2005 Pleiades Publishing, Inc.
引用
收藏
页码：1797 / 1804
页数：8
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