- Title
- Prediction of the stability of the Mn₊₁AXn phases from first principles
- Creator
- Keast, V. J.; Harris, S.; Smith, D. K.
- Relation
- Physical Review B Vol. 80, Issue 21
- Publisher Link
- http://dx.doi.org/10.1103/PhysRevB.80.214113
- Publisher
- American Physical Society
- Resource Type
- journal article
- Date
- 2009
- Description
- One of the unusual features of the Mn₊₁AXn phases (where M is a transition metal, A is a group A element, X is carbon or nitrogen, and n=1,2,3…) is that for a given M-A-X system, only certain values of n are found to occur and there is no systematic behavior between the different systems. Density-functional theory was used to verify the stability of the different phases by comparing their total energy to that of the appropriate competing phases. Five systems (Ti-Al-C, Ti-Si-C, Ti-Al-N, Ti-Si-N, and Cr-Al-C) were studied for n=1–4. Complete agreement with observed occurrences of these phases was found. Very small energy differences suggest that it may be possible to fabricate Ti₂SiC, Ti₂SiN, and Ti₃AIN₂ as metastable phases. None of the M₅AX₄ phases were predicted to occur and in all cases the α phases were found to be more energetically favorable than the β phases.
- Subject
- Mn+1AXn phases; Density-functional theory; stability; carbon
- Identifier
- http://hdl.handle.net/1959.13/916407
- Identifier
- uon:7986
- Identifier
- ISSN:1098-0121
- Language
- eng
- Full Text
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