Phononic, electronic, elastic and thermodynamic properties of ScSi under high pressure via first principles calculations

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2021-01-01 DOI:10.32908/hthp.v50.939

Jinjuan Sun, Shaobo Chen, K. Yao, Ying Chen, X. Yao

引用次数: 0

Abstract

In present paper, we perform first principles based on density functional theory to investigate the effect of high pressure on phononic, electronic, elastic and thermodynamic properties of ScSi. It is found that phonon dispersion curve of ScSi has no virtual frequency within a given pressure range from 0 GPa to 35 GPa, indicating that the material is thermodynamically stable. When a given pressure is larger than 40 GPa, ScSi is thermodynamically instable and will occurs phase transition. Band structure and density of states confirm that ScSi is metallic. The elastic constant Cij increases with increasing pressure, and meets the Born�s criterion, which shows that ScSi possesses mechanical stability. Meanwhile, the ductility and toughness of material increase with increasing pressure, which is very conducive to industrial applications. In addition, Debye temperature and sound velocity increase linearly with pressures, indicating that appropriate pressure can improve elasticity, hardness, melting point and specific heat.

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通过第一性原理计算高压下ScSi的声子、电子、弹性和热力学性质

本文基于密度泛函理论，运用第一性原理研究了高压对ScSi声子、电子、弹性和热力学性质的影响。在给定的压力范围内(0 ~ 35 GPa)， ScSi声子色散曲线没有虚频率，表明材料是热力学稳定的。当给定压力大于40gpa时，ScSi是热力学不稳定的，并且会发生相变。能带结构和态密度证实ScSi是金属的。弹性常数Cij随压力的增大而增大，符合Born准则，表明ScSi具有力学稳定性。同时，材料的延展性和韧性随压力的增大而增大，非常有利于工业应用。此外，德拜温度和声速随压力线性增加，表明适当的压力可以提高弹性、硬度、熔点和比热。

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

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.