Effect of Impurities on the Formation Energy of Point Defects in the γ-TiAl Alloy

The projector augmented-wave method within density functional theory is used to study the effect of 4 d elements and Group IIIA and IVA elements on the energetics of point defect formation and elastic moduli of the γ-TiAl alloy. To calculate the point defect formation energy, the grand canonical for...

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Veröffentlicht in:	Journal of experimental and theoretical physics 2018-12, Vol.127 (6), p.1046-1058
Hauptverfasser:	Bakulin, A. V., Kulkova, S. E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloys ALUMINIUM COMPOUNDS Aluminum APPROXIMATIONS BINARY ALLOY SYSTEMS CHEMICAL BONDS Classical and Quantum Gravitation CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DENSITY FUNCTIONAL METHOD Density functional theory Disorder Elementary Particles Energy Energy of formation Free energy Heat of formation IMPURITIES Intermetallic compounds Lattices (mathematics) Modulus of elasticity Molybdenum Niobium Order Organic chemistry Particle and Nuclear Physics Phase Transition in Condensed System Physics Physics and Astronomy POINT DEFECTS Quantum Field Theory Relativity Theory Solid State Physics Subgroups Titanium Titanium aluminides Titanium base alloys TITANIUM COMPOUNDS Vacancies
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