The elastic anisotropy, thermodynamic and tensile properties of Ti2AX (A = Al and Ga, X = C and N) MAX phases: first-principles calculations

被引：4

作者：

Peng, M. J. ^{[1
]}

Guo, Y. C. ^{[1
]}

Yang, A. C. ^{[1
]}

Duan, Y. H. ^{[1
]}

Yang, H. M. ^{[1
]}

Wu, Y. J. ^{[2
]}

Li, M. N. ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Peoples R China

[2] China Copper Kunming Copper Ind Co Ltd, Safety Operat Dept, Kunming 650502, Peoples R China

来源：

INDIAN JOURNAL OF PHYSICS | 2024年 / 98卷 / 09期

关键词：

First-principles calculations; Ti(2)AX; MAX phases; Elastic properties; Thermal conductivity; ELECTRONIC-STRUCTURES; TI2ALX X; STABILITY; HARDNESS; TEMPERATURE; MECHANISM; EXCHANGE; FAMILY; NB2ALC;

D O I：

10.1007/s12648-024-03081-y

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Although Ti(2)AX has excellent mechanical properties of both metals and ceramics, there are few papers exploring the correlation between mechanics and thermodynamics simultaneously. In this paper, the structure properties, elastic anisotropies, thermodynamic and tensile properties of Ti(2)AX (A = Al and Ga, X = C and N) MAX phases are studied by first-principles calculations. The results show that these MAX phases have thermodynamical, dynamical, and mechanical stabilities. The calculated anisotropy indexes indicate that the MAX phases are anisotropic in elastic modulus. Ti-X chemical bonds possess covalent-ionic mixed nature. Moreover, the sound velocities and thermal conductivities of these Ti(2)AX MAX phases are also anisotropic. According to the tensile calculation, the tensile strength along the [110] direction is greater than that along the [001] direction, and fracture failure will occur in the [110] direction.

引用

页码：3165 / 3177

页数：13

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