Pressure dependence of mechanical properties of perovskite-type hydride NaBeH3 material: first principle calculations

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Bulletin of Materials Science Pub Date : 2024-09-26 DOI:10.1007/s12034-024-03320-2

M Rahrah, N Lebga, A Latreche, S Daoud

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Abstract

First principle calculations of the elastic constants of perovskite-type hydride NaBeH₃ material have been accomplished using the density functional theory (DFT) within the local density approximation (LDA) and the pseudopotential plane-wave method. The elastic constants were compared fairly well with those previously calculated. We have also calculated the dependence of the elastic constants on hydrostatic pressure from 0 up to 96.55 GPa. We have found that the elastic constants follow a quadratic law with respect to the pressure. In this study, the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, acoustic wave speed and Debye temperature of cubic NaBeH₃ material are also determined as a function of pressure. Both the acoustic wave speed and the Debye temperature of NaBeH₃ material change monotonously and non-linearly with increasing the pressure from 0 up to 96.55 GPa.

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透辉石型氢化物 NaBeH3 材料机械特性的压力依赖性：第一原理计算

利用局部密度近似（LDA）中的密度泛函理论（DFT）和伪势平面波方法，对透辉石型氢化物 NaBeH3 材料的弹性常数进行了第一原理计算。弹性常数与之前的计算结果进行了相当好的比较。我们还计算了从 0 到 96.55 GPa 的弹性常数与静水压力的关系。我们发现，弹性常数与压力成二次方关系。本研究还测定了立方体 NaBeH3 材料的体积模量、剪切模量、杨氏模量、泊松比、声波速度和德拜温度与压力的函数关系。随着压力从 0 到 96.55 GPa 的增加，NaBeH3 材料的声波速度和德拜温度都发生了单调而非线性的变化。

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来源期刊

Bulletin of Materials Science 工程技术-材料科学：综合

CiteScore

3.40

自引率

5.60%

发文量

209

审稿时长

11.5 months

期刊介绍： The Bulletin of Materials Science is a bi-monthly journal being published by the Indian Academy of Sciences in collaboration with the Materials Research Society of India and the Indian National Science Academy. The journal publishes original research articles, review articles and rapid communications in all areas of materials science. The journal also publishes from time to time important Conference Symposia/ Proceedings which are of interest to materials scientists. It has an International Advisory Editorial Board and an Editorial Committee. The Bulletin accords high importance to the quality of articles published and to keep at a minimum the processing time of papers submitted for publication.