| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1501054 | Scripta Materialia | 2008 | 4 Pages |
Abstract
The mechanical and thermodynamic stabilities of M4AlC3 (M = V, Nb and Ta) and Ti4AlN3 polymorphs were investigated by means of the first-principles pseudopotential total energy method. All compounds satisfied the Born criteria for mechanical stability, but had different thermodynamic stabilities. Only Ta4AlC3 showed a possible polymorphic phase transformation driven by thermodynamic competition. The present theoretical results support the polymorphism of Ta4AlC3 in experimental synthesis and explain the underlying thermodynamic mechanism. Polymorphism was excluded from V4AlC3, Nb4AlC3 and Ti4AlN3.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Jingyang Wang, Jiemin Wang, Yanchun Zhou, Zhijun Lin, Chunfeng Hu,