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cond-mat.mtrl-sci2011★ 98 cited
Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
T. P. C. Klaver, D. J. Hepburn, G. J. Ackland
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 d…
cond-mat.mtrl-sci2011
First Principles Calculations of Defects in Unstable Crystals: Austenitic Iron
G. J. Ackland, T. P. C. Klaver, D. J. Hepburn
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment.…