金刚石的声速和体积模量:从头算研究

IF 0.8 4区材料科学 Q4 MATERIALS SCIENCE, CERAMICS

Glass Physics and Chemistry Pub Date : 2023-05-24 DOI:10.1134/S1087659622600739

M. Yu. Arsentev

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引用次数: 0

摘要

对大多数科学家来说，材料力学性能的研究具有相当大的基础和实际意义。本文利用密度泛函理论(DFT)方法计算了金刚石的平衡胞参数、体积模量、体积模量对压力的一阶导数和声速分别为3.570 Å、433.2 GPa、3.71和17731.2 m/s。这些参数与实验值吻合较好。研究结果表明，利用DFT方法可以高精度地预测材料的力学性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Speed of Sound and Bulk Modulus of Diamond: An Ab Initio Study

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Speed of Sound and Bulk Modulus of Diamond: An Ab Initio Study

The study of the mechanical properties of materials is of considerable fundamental and practical interest to most scientists. In this work the values of the equilibrium cell parameter, bulk modulus, its first derivative with respect to the pressure, and the speed of sound for diamond were calculated using the density functional theory (DFT) method and are 3.570 Å, 433.2 GPa, 3.71 and 17731.2 m/s. These parameters are found to be in good agreement with the experimental ones. The results of the study show that the mechanical properties of materials can be predicted with a high precision using the DFT method.

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来源期刊

Glass Physics and Chemistry 工程技术-材料科学：硅酸盐

CiteScore

1.20

自引率

14.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Glass Physics and Chemistry presents results of research on the inorganic and physical chemistry of glass, ceramics, nanoparticles, nanocomposites, and high-temperature oxides and coatings. The journal welcomes manuscripts from all countries in the English or Russian language.