An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl2 and α-TiAl3 intermetallics

被引：2

作者：

Mermer, Erdem ^{[1
]}

Cinici, Hanifi ^{[1
]}

Ugur, Gokay ^{[2
]}

Unal, Rahmi ^{[3
]}

机构：

[1] Gazi Univ, Fac Technol, Dept Met & Mat Engn, TR-06500 Ankara, Turkey

[2] Gazi Univ, Fac Sci, Dept Phys, TR-06500 Ankara, Turkey

[3] Gazi Univ, Fac Engn, Dept Mech Engn, TR-06570 Ankara, Turkey

来源：

EPL | 2022年 / 140卷 / 03期

关键词：

TI-AL; DEFORMATION MECHANISMS; ALLOYING ELEMENTS; SITE OCCUPANCY; 1ST-PRINCIPLES; HF; NB; MICROSTRUCTURE; BEHAVIOR; HARDNESS;

D O I：

10.1209/0295-5075/ac9dbb

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this study, phase stability, elastic and mechanical properties of Zr-doped TiAl2 and alpha-TiAl3 intermetallics have been studied by ab initio calculations based on density functional theory. The virtual crystal approximation (VCA) method has been utilized to develop crystal structures. Calculated lattice constants and elastic properties of the unalloyed TiAl2 and alpha-TiAl3 intermetallics were given and discussed. In addition, machinability index has been accounted for. Formation enthalpies, Gibbs free energies of Zr-doped compounds are lower than pure TiAl2 and alpha-TiAl3 intermetallics. Bulk moduli values have been improved by Zr doping for both al-loys. Ductile alloys have been obtained when Zr addition of TiAl2 and alpha-TiAl3 was greater than 6.0 wt.%. Copyright (c) 2022 EPLA

引用

页数：8

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