The mechanical, thermodynamic and electronic characters of TiFe at extreme pressures: first-principles calculation

IF 1.6 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Transition Metal Chemistry Pub Date : 2024-07-27 DOI:10.1007/s11243-024-00599-2

Chongyang Fu, Le Zhang, Weiqi Li, Yongyu Yang, Jinrui Yang, Xijian Qi, Xiaojuan Ma

引用次数: 0

Abstract

The mechanical, thermodynamic, and electronic characters of TiFe intermetallic compounds were examined on basis of density functional theory. The stability of TiFe at 0–100 GPa was proved by phonon spectrum and the born mechanics stability criterion. Firstly, the results of Poisson’s ratio, B/G and Cauchy pressure showed TiFe is a ductile material under high pressure. The elastic anisotropy index A^U indicated TiFe is an anisotropic material, and its degree of anisotropy decreases with increasing pressure. Furthermore, empirical formulas were employed to calculate the Debye temperature, minimum thermal conductivity, and melting point of TiFe. Finally, the band structure illustrated that TiFe maintains stable metallic properties under 0–100 GPa. These calculated results might have important reference significance for the industrial application in the future.

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极压下 TiFe 的机械、热力学和电子特性：第一原理计算

以密度泛函理论为基础，研究了 TiFe 金属间化合物的力学、热力学和电子特性。声子谱和天生力学稳定性准则证明了 TiFe 在 0-100 GPa 下的稳定性。首先，泊松比、B/G 和考奇压力的结果表明 TiFe 在高压下是一种韧性材料。弹性各向异性指数 AU 表明 TiFe 是一种各向异性材料，其各向异性程度随压力的增加而减小。此外，还利用经验公式计算了 TiFe 的德拜温度、最小热导率和熔点。最后，带状结构表明，TiFe 在 0-100 GPa 下保持稳定的金属特性。这些计算结果可能对未来的工业应用具有重要的参考意义。

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

Transition Metal Chemistry 化学-无机化学与核化学

CiteScore

3.60

自引率

0.00%

发文量

审稿时长

1.3 months

期刊介绍： Transition Metal Chemistry is an international journal designed to deal with all aspects of the subject embodied in the title: the preparation of transition metal-based molecular compounds of all kinds (including complexes of the Group 12 elements), their structural, physical, kinetic, catalytic and biological properties, their use in chemical synthesis as well as their application in the widest context, their role in naturally occurring systems etc. Manuscripts submitted to the journal should be of broad appeal to the readership and for this reason, papers which are confined to more specialised studies such as the measurement of solution phase equilibria or thermal decomposition studies, or papers which include extensive material on f-block elements, or papers dealing with non-molecular materials, will not normally be considered for publication. Work describing new ligands or coordination geometries must provide sufficient evidence for the confident assignment of structural formulae; this will usually take the form of one or more X-ray crystal structures.