Elastic constants of NaCl crystal at high pressures and high temperatures based on thermodynamics of elastic deformation

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
Jolly Sharma, B.S. Sharma
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引用次数: 0

Abstract

Elastic constants viz. C11, C12 and C44 for a cubic solid such as NaCl crystal with rock-salt structure are determined at high pressures and high temperatures using Tallon's model based on thermodynamics of elastic deformation. The parameters used by Tallon are represented by the modified Anderson-Grüneisen parameters related to the isothermal and isobaric volume derivatives of elastic constants. Values of elastic constants computed in the present study are found to increase and decrease, respectively, with the increase in pressure and temperature. Values of bulk modulus, shear moduli, Young's modulus, Poisson's ratio and velocities of shear waves have been computed for NaCl at different pressures and temperatures. The results for isobaric variations of elastic moduli with temperature have been used to discuss the melting behaviour of NaCl at high pressures in terms of anharmonicity and mechanical or elastic instability of solids at high temperatures. The elastic stability of NaCl has been discussed in terms of the Born criteria and the stability triangle.
基于弹性变形热力学的NaCl晶体在高压高温下的弹性常数
采用基于弹性变形热力学的塔隆模型,确定了具有岩盐结构的立方固体(如NaCl晶体)在高压和高温下的弹性常数C11、C12和C44。塔隆使用的参数是由与弹性常数等温和等压体积导数有关的修正的安德森-格拉- neisen参数表示的。本研究计算的弹性常数值分别随压力和温度的升高而增大和减小。计算了NaCl在不同压力和温度下的体模量、剪切模量、杨氏模量、泊松比和剪切波速度。利用弹性模量随温度等压变化的结果,从固体在高温下的非调和性和机械或弹性不稳定性的角度讨论了NaCl在高压下的熔化行为。用玻恩判据和稳定性三角讨论了NaCl的弹性稳定性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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