High-pressure structural, elastic, vibrational, and thermodynamic study of MAX-phase Ti2InN

被引：3

作者：

Khediri, Rahma ^{[1
]}

Hammoutene, Dalila ^{[1
]}

Kassali, Kamel ^{[2
]}

Rodriguez-Hernandez, P. ^{[3
]}

Munoz, Alfonso ^{[3
]}

机构：

[1] USTHB Fac Chem, Lab Thermodynam & Mol Modeling, BP32, Algiers 16111, Algeria

[2] Ferhat Abbas Univ Set 1, Fac Sci, Phys Dept, Lab Optoelect & Composants, Setif 19000, Algeria

[3] Univ La Laguna, Dept Fis, MALTA Consolider Team, Inst Mat & Nanotecnol, Tenerife, Spain

来源：

COMPUTATIONAL CONDENSED MATTER | 2023年 / 36卷

关键词：

Ab initio; Max; -phase; Equation of state; Elasticity; Raman; Infrared; Heat capacities; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-PROPERTIES; INSTABILITIES; HARDNESS;

D O I：

10.1016/j.cocom.2023.e00829

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

This paper presents an ab initio study of the structural, elastic, vibrational, and thermodynamic properties of the Max-Phase Ti2InN under the framework of the Density Functional Theory. The evolution of the structural properties of this material under hydrostatic pressure is analyzed. The vibrational properties and the pressure evolution of Raman, infrared, and silent frequencies are reported. These simulations also provide the dependence on the pressure of the elastic constants and of the elastic and mechanical properties. We found that this compound is mechanically and dynamically stable up to 30 GPa, the maximum pressure reached in the study. Finally, the thermodynamic properties are also investigated in the temperature range from 0 to 1000 K.

引用

页数：9

共 33 条

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