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

S. R.G. Christopoulos, P. P. Filippatos, M. A. Hadi, N. Kelaidis, M. E. Fitzpatrick, A. Chroneos

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


Mn+1AXn 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 Ti3AC2 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.

Original languageEnglish
Article number025103
JournalJournal of Applied Physics
Issue number2
Early online date9 Jan 2018
Publication statusPublished - 14 Jan 2018
Externally publishedYes


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