Ab initio study of structural stability and electronic properties of Ti{sub 1-x}Mg{sub x}Cr{sub 2} and TiMg{sub x}Cr{sub 2-x} laves phase

Journal Article · Mon Mar 30 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4914285· OSTI ID:22391336

Merad, G. ^[1]

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1. Unité de Recherché Matériaux et Energies Renouvelables. Division d’Etudes et de Prédiction des Matériaux. Université Abou Bekr Belkaid. Tlemcen. Algerie (Algeria)

The structural stability and electronic properties of TiMgCr{sub 2} laves phase have been calculated and compared. It is found that Mg prefer to substitutes titanium than chromium. The values of entalpies of formation show that Ti{sub 1-x}Mg{sub x}Cr{sub 2} may exist for only one concentration x=0.125 and the more favorable alloy is Ti{sub 0.875}Mg{sub 0.125}Cr{sub 2}. For TiCr{sub 2}, the optimized structural parameters were in good agreement with experimental values, while for TiMgCr{sub 2}, there is not experimental data. The electronic densities of states (DOS) are given and the nature of bonds are also discussed.

• OSTI ID: 22391336
• Journal Information: AIP Conference Proceedings, Vol. 1653, Issue 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHROMIUM
CHROMIUM ALLOYS
CONCENTRATION RATIO
DENSITY OF STATES
ELECTRONIC STRUCTURE
LAVES PHASES
MAGNESIUM ALLOYS
PHASE STABILITY
TITANIUM
TITANIUM ALLOYS