Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles

Abstract

We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.

24 pages, 10 figures, published in Phys. Rev. B

References in corpus (2)

• Magnetism and local distortions near carbon impurity in $\gamma$-iron
• Interatomic forces for transition metals including magnetism

Cited by in corpus (8)

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• Mechanism for Radiation Damage Resistance in Yttrium Oxide Dispersion Strengthened Steels
• Solute-point defect interactions, coupled diffusion, and radiation induced segregation in fcc nickel
• Phase-field modeling of radiation-induced composition redistribution: An application to additively manufactured austenitic Fe-Cr-Ni
• First-principles study on the solute-induced low diffusion and self-trapping of helium in fcc iron
• Effects of magnetic excitations and transitions on vacancy formation: cases of fcc Fe and Ni compared to bcc Fe
• Magnetochemical coupling effects on thermodynamics, point-defect formation and diffusion in Fe-Ni alloys: a theoretical study