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Title: 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

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.
Authors:
;  [1]
  1. Unité de Recherché Matériaux et Energies Renouvelables. Division d’Etudes et de Prédiction des Matériaux. Université Abou Bekr Belkaid. Tlemcen. Algerie (Algeria)
Publication Date:
OSTI Identifier:
22391336
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHROMIUM; CHROMIUM ALLOYS; CONCENTRATION RATIO; DENSITY OF STATES; ELECTRONIC STRUCTURE; LAVES PHASES; MAGNESIUM ALLOYS; PHASE STABILITY; TITANIUM; TITANIUM ALLOYS