Static Ionic Displacements in Fe-Ni Alloys from First-Principles
2006 (English)In: Journal of Applied Physics, ISSN 0021-8979, Vol. 99, 08P906- p.Article in journal (Refereed) Published
Static local displacements of ions in disordered face-centered cubic Fe50Ni50 alloy are studied from first principles in the framework of the density functional theory. The disordered alloy is modeled using a 64 atom supercell constructed as a special quasirandom structure. Fully relaxed atomic positions inside the supercell are calculated by means of projected augmented wave method as implemented in Vienna ab initio simulation package. According to our calculation, the relative changes of mean nearest neighbor interatomic distances due to local lattice relaxations are relatively small (0.6%), in agreement with experiment. At the same time, we predict that for all types of pairs, Fe–Fe, Fe–Ni, and Ni–Ni, the dispersion of the nearest neighbor interatomic distances is rather large, and the individual changes of distances between certain pairs of atoms due to local lattice relaxations can be one order of magnitude larger than the mean values for the corresponding pair of atoms
Place, publisher, year, edition, pages
American Institute of Physics , 2006. Vol. 99, 08P906- p.
IdentifiersURN: urn:nbn:se:liu:diva-17430DOI: 10.1063/1.2176914OAI: oai:DiVA.org:liu-17430DiVA: diva2:209284