Mechanical, electronic and dynamical properties of T2-Al2MgC2 under pressure

IF 1.8 4区物理与天体物理 Q3 PHYSICS, APPLIED

Modern Physics Letters B Pub Date : 2023-12-12 DOI:10.1142/s0217984924501343

Haiying Wu, Yahong Chen, Xiangyu Han, P. Yin, Zijiang Liu

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引用次数: 0

Abstract

The presence of T2-Al2MgC2 compound has significant influence on the mechanical properties of magnesium alloys. The mechanical, electronic and dynamical properties of T2-Al2MgC2 under high pressure are investigated by plane wave pseudopotential method based on the first-principles calculation. The results show that T2-Al2MgC2 is mechanically stable under high pressure, the elastic constants except [Formula: see text] increase with the increase of pressure. This compound presents brittleness and the brittleness decreases with increasing pressure when [Formula: see text][Formula: see text]GPa, but it displays ductility when [Formula: see text][Formula: see text]GPa. T2-Al2MgC2 has strong anisotropy, and the anisotropy decreases with increasing pressure. T2-Al2MgC2 is an indirect bandgap semiconductor material. Our calculated bandgap is 1.893[Formula: see text]eV at ambient pressure, the bandgap first increases and then decreases with increasing pressure. The phonon band structure as well as the total and partial phonon density of the state under different pressures had been analyzed. The constant volume heat capacity [Formula: see text] and entropy S of T2-Al2MgC2 increase with increasing pressure.

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T2-Al2MgC2 在压力下的机械、电子和动力学特性

T2-Al2MgC2 化合物的存在对镁合金的机械性能有重大影响。在第一性原理计算的基础上，采用平面波假势法研究了 T2-Al2MgC2 在高压下的力学、电子和动力学性质。结果表明，T2-Al2MgC2 在高压下机械性能稳定，除[式中：见正文]外的弹性常数均随压力的增加而增加。当[式：见正文][式：见正文]GPa 时，该化合物表现出脆性，且脆性随压力的增加而减小，但当[式：见正文][式：见正文]GPa 时，该化合物表现出延展性。T2-Al2MgC2 具有很强的各向异性，且各向异性随压力的增加而减小。T2-Al2MgC2 是一种间接带隙半导体材料。我们计算出的带隙在常压下为 1.893[计算公式：见正文]eV，随着压力的增加，带隙先增大后减小。我们还分析了不同压力下的声子带结构以及总声子密度和部分声子密度。T2-Al2MgC2 的定容热容 [计算公式：见正文] 和熵 S 随压力的增加而增大。

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

Modern Physics Letters B 物理-物理：凝聚态物理

CiteScore

3.70

自引率

10.50%

发文量

235

审稿时长

5.9 months

期刊介绍： MPLB opens a channel for the fast circulation of important and useful research findings in Condensed Matter Physics, Statistical Physics, as well as Atomic, Molecular and Optical Physics. A strong emphasis is placed on topics of current interest, such as cold atoms and molecules, new topological materials and phases, and novel low-dimensional materials. The journal also contains a Brief Reviews section with the purpose of publishing short reports on the latest experimental findings and urgent new theoretical developments.