Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

Masataka Mizuno; Hideki Araki; Yasuharu Shirai

doi:10.4028/www.scientific.net/MSF.475-479.3111

Paper Titles

First-Principles Calculations of Titanium Dopants in Alumina
p.3095

Alloy Design Based on Molecular Orbital Method
p.3099

Density Functional Calculations on Electronic and Magnetic Properties of Fe-Pt Systems
p.3103

Effect of Alloying Elements on the Electronic Structure of NiAl
p.3107

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations
p.3111

Atomic-Scale Computer Simulation of Mixture Precipitation Mechanism for Ni₇₅Al_xV_25-x Alloy
p.3115

Theoretical and Experimental Ti-K NEXAFS of Various Ti-Oxides
p.3119

Alloying Effect on the Electronic Structure of LaNi₅-Based Hydrogen Storage Alloys
p.3123

Theoretical Investigation of Fe-Based Phase Equilibria from the First-Principles
p.3127

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Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

Abstract:

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.