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A genomic approach to the stability, elastic, and electronic properties of the MAX phases (Phys. Status Solidi B 8/2014)
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.201470147
Subject(s) - elastic modulus , shear modulus , bulk modulus , materials science , electronic structure , stability (learning theory) , poisson's ratio , ab initio , modulus , max phases , thermodynamics , poisson distribution , carbide , condensed matter physics , physics , mathematics , composite material , computer science , quantum mechanics , statistics , machine learning
A large database on the elastic and electronic properties of 665 MAX (M n +1 AX n ) phases with n = 1 to 4 using ab initio methods has been established (see the article by S. Aryal et al., pp. 1480–1497 ). Various correlations among and between them are fully explored. The key elements in the interdependence between the elastic properties, mechanical parameters (bulk modulus, shear modulus, Young's modulus and Poisson's ratio), electronic structure and interatomic bonding are identified. The detailed analysis of various correlation plots shows that there is a clear correspondence between bulk modulus K and total bond order density. The special role played by the A element in MAX is emphasized. These calculations also show a marked difference between the carbides and nitrides. The database is used to test and demonstrate the efficacy of data mining algorithms for materials genome. The complete data base on the elastic and electronic structure together with the mechanical parameters for these 665 MAX phase compounds is fully accessible.