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A genomic approach to the stability, elastic, and electronic properties of the MAX phases
Author(s) -
Aryal Sitaram,
Sakidja Ridwan,
Barsoum Michel W.,
Ching WaiYim
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451226
Subject(s) - elastic modulus , stability (learning theory) , ab initio , electronic structure , materials science , max phases , carbide , thermodynamics , bulk modulus , structural stability , nitride , chemistry , computational chemistry , computer science , nanotechnology , physics , structural engineering , metallurgy , organic chemistry , layer (electronics) , machine learning , engineering
In this study, we report a comprehensive assessment on the elastic and electronic properties of 792 possible MAX (M n +1 AX n ) phases with n = 1–4 using ab initio methods. These crystals are then screened based on their elastic and thermodynamic stability resulting in a large database of 665 viable crystals. All the experimentally verified MAX phases passed the screening. Various correlations among and between them are fully explored. In particular, the key elements in the interdependence between the elastic properties together with mechanical parameter derived from them and the electronic structure are identified. Detailed analysis of various correlation plots shows that there is a clear correspondence between bulk modulus K and total bond order density (TBOD). Calculations show a marked difference between the carbides and nitrides. This database is also used to test the efficacy of data mining algorithms for materials genome. We further identified several thermodynamically stable new MAX phases with unusual mechanical parameters that have never been synthesized in the laboratory or theoretically investigated. The complete database on the elastic and electronic structure together with the mechanical parameters for these 665 MAX phases compounds are included in the Supplementary Materials and fully accessible.