Investigation of the physical properties of the metal (Co, Cr, Mn, Sc) doped TiAl3 compounds: A DFT study

被引：0

作者：

Ni, Jiaming ^{[1
,2
]}

Shen, Yang ^{[1
]}

Zhang, Shiyi ^{[1
]}

Wang, Shanlin ^{[1
]}

Zhang, Timing ^{[1
]}

Xie, Jilin ^{[1
]}

Chen, Yuhua ^{[1
]}

机构：

[1] Nanchang Hangkong Univ, Jiangxi Key Lab Forming & Joining Technol Aerosp C, Nanchang 330063, Peoples R China

[2] Wuhan Univ Technol, Sch Resources & Environm Engn, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 838卷

基金：

中国国家自然科学基金;

关键词：

TiAl3; Density functional theory; Mechanical properties; Young's modulus; Phase stability; Vickers hardness; MECHANICAL-PROPERTIES; ELECTRONIC-STRUCTURE; PHASE-STABILITY; 1ST-PRINCIPLES; PSEUDOPOTENTIALS; ENERGIES; ALLOYS; D0(22); L1(2); ZN;

D O I：

10.1016/j.cplett.2024.141094

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, the elastic and electronic properties of Metal (M = Co, Cr, Mn, Ni, Sc) - TiAl3 are compared based on the first-principles calculation method based on density functional theory, and the Metal-TiAl3 Mechanical, thermodynamic and electronic properties of TiAl3 intermetallic compounds. The results of mechanical property calculations show that the structures of Sc-TiAl3 and V-TiAl3 are the most stable. The ability of Sc-TiAl3 to resist volume deformation and shear deformation is larger. The Poisson's ratio nu is less than 0.33, and it can be determined that the calculated compounds are brittle materials (except Ni-TiAl3). Cr-TiAl3 has the largest intrinsic Vickers hardness, while Ni-TiAl3 has the smallest intrinsic Vickers hardness. This study has a significant impact on adjusting the mechanical properties of TiAl3.

引用

页数：7

共 28 条

[1] First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure
Adhikari, V.
Liu, Z. T. Y.
Szymanski, N. J.
Khatri, I.
Gall, D.
Sarin, P.
Khare, S. V.
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2018, 120 : 197 - 206
[2] THEORETICAL AND EXPERIMENTAL-STUDY OF RELAXATIONS IN AL3TI AND AL3ZR ORDERED PHASES
AMADOR, C
HOYT, JJ
CHAKOUMAKOS, BC
DEFONTAINE, D
[J]. PHYSICAL REVIEW LETTERS, 1995, 74 (24) : 4955 - 4958
[3] 1ST-PRINCIPLES PHASE-STABILITY STUDY OF FCC ALLOYS IN THE TI-AL SYSTEM
ASTA, M
DEFONTAINE, D
VANSCHILFGAARDE, M
SLUITER, M
METHFESSEL, M
[J]. PHYSICAL REVIEW B, 1992, 46 (09) : 5055 - 5072
[4] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) : 1372 - 1377
[5] Modeling hardness of polycrystalline materials and bulk metallic glasses
Chen, Xing-Qiu
Niu, Haiyang
Li, Dianzhong
Li, Yiyi
[J]. INTERMETALLICS, 2011, 19 (09) : 1275 - 1281
[6] Chen Z., 2018, Electronic structure and mechanical properties of Nb-doped TiAl intermetallics
[7] Ab initio calculation of the formation energies of L12, D022, D023 and one dimensional long period structures in TiAl3 compound
Colinet, C
Pasturel, A
[J]. INTERMETALLICS, 2002, 10 (08) : 751 - 764
[8] A calorimetric study of alloys along the Ti(Zn, Al)3 section
Delsante, S.
Ghosh, G.
Borzone, G.
[J]. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2009, 33 (01): : 50 - 54
[9] Duan Y., 2013, Functional Materials, V24, P3591
[10] Stability and elastic properties of L12-(Al,Cu)3(Ti,Zr) phases:: Ab initio calculations and experiments
Ghosh, G.
Vaynman, S.
Asta, M.
Fine, M. E.
[J]. INTERMETALLICS, 2007, 15 (01) : 44 - 54

← 1 2 3 →