DOI: 10.1063/1.2176914. Static ionic displacements in Fe

Static ionic displacements in Fe–Ni alloys from first principles

10.1063/1.2176914

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

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.

Bibliography

Liot, F., Simak, S. I., & Abrikosov, I. A. (2006). Static ionic displacements in FeâNi alloys from first principles. Journal of Applied Physics, 99(8).

Authors 3

F. Liot (first)
S. I. Simak (additional)
I. A. Abrikosov (additional)

References 25 Referenced 7

{'key': '2023072905403078200_c1', 'first-page': '235', 'volume': '125', 'year': '1897', 'journal-title': 'C. R. Hebd. Seances Acad. Sci.'} / C. R. Hebd. Seances Acad. Sci. (1897)
{'key': '2023072905403078200_c2', 'first-page': '237', 'volume-title': 'Ferromagnetic Materials', 'author': 'Bushow', 'year': '1990'} / Ferromagnetic Materials by Bushow (1990)
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Dates

Type	When
Created	19 years, 2 months ago (June 12, 2006, 12:13 p.m.)
Deposited	2 years, 1 month ago (July 29, 2023, 1:40 a.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:47 a.m.)
Issued	19 years, 4 months ago (April 15, 2006)
Published	19 years, 4 months ago (April 15, 2006)
Published Online	19 years, 4 months ago (April 28, 2006)
Published Print	19 years, 4 months ago (April 15, 2006)

Funders 0

None

BibTeX

@article{Liot_2006, title={Static ionic displacements in Fe–Ni alloys from first principles}, volume={99}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.2176914}, DOI={10.1063/1.2176914}, number={8}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Liot, F. and Simak, S. I. and Abrikosov, I. A.}, year={2006}, month=apr }

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