Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases

被引：33

作者：

Christopoulos, S. -R. G. ^{[1
]}

Filippatos, P. P. ^{[2
]}

Hadi, M. A. ^{[3
]}

Kelaidis, N. ^{[1
]}

Fitzpatrick, M. E. ^{[1
]}

Chroneos, A. ^{[1
]}

机构：

[1] Coventry Univ, Fac Engn Environm & Comp, Priory St, Coventry CV1 5FB, W Midlands, England

[2] Natl Tech Univ Athens, Dept Elect & Comp Engn, 9 Iroon Polytech Str, Zografos 15780, Greece

[3] Rajshahi Univ, Dept Phys, Rajshahi 6205, Bangladesh

来源：

JOURNAL OF APPLIED PHYSICS | 2018年 / 123卷 / 02期

关键词：

RADIATION TOLERANCE; PHYSICAL-PROPERTIES; OPTICAL-PROPERTIES; TEMPERATURE-RANGE; TI3SIC2; STABILITY; OXIDATION; TI2ALC; DYNAMICS; TI3ALC2;

D O I：

10.1063/1.5011374

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

M(n+1)AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have a combination of advantageous metallic and ceramic properties, and are being considered for structural applications particularly where high thermal conductivity and operating temperature are the primary drivers: for example in nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes and mechanical behaviour of a range of Ti(3)AC(2) phases (A = Al, Si, Ga, Ge, In, Sn). Based on the intrinsic defect reaction, it is calculated that Ti3SnC2 is the more radiation-tolerant 312 MAX phase considered herein. In this material, the C Frenkel reaction is the lowest energy intrinsic defect mechanism with 5.50 eV. When considering the elastic properties of the aforementioned MAX phases, Ti3SiC2 is the hardest and Ti3SnC2 is the softest. All the MAX phases considered here are non-central force solids and brittle in nature. Ti3SiC2 is elastically more anisotropic and Ti3AlC2 is nearly isotropic. Published by AIP Publishing.

引用

页数：6