Detail publikace
Elasticity and stability of Fe-P ordered systems from first principles
ČERNÝ, M. POKLUDA, J.
Anglický název
Elasticity and stability of Fe-P ordered systems from first principles
Typ
Článek recenzovaný mimo WoS a Scopus
Jazyk
en
Originální abstrakt
Elastic properties of Fe-P ordered system (the bulk modulus and the theoretical strength under isotropic tension) are computed by means of ab initio computational program code VASP. Different configurations and relative amounts of constituent atoms are considered in the crystal cells of known stable phases as well as of some hypothetical structures. The influence of a relative content of P in the alloy on computed properties is studied. Magnetic ordering is taken into account by means of collinear spin-polarization. The results of calculations reveal that, somewhat surprisingly, no dramatic changes of elastic moduli are to be expected up to the 67% atomic concentration of P.
Klíčová slova anglicky
Fe-P ordered systems, bulk modulus, stability, elasticity, ab initio calculations.
Vydáno
2005-01-01
ISSN
0255-5476
Časopis
Materials Science Forum
Ročník
482
Číslo
3
Strany od–do
135–
Počet stran
138
BIBTEX
@article{BUT45695,
author="Miroslav {Černý} and Jaroslav {Pokluda}",
title="Elasticity and stability of Fe-P ordered systems from first principles",
journal="Materials Science Forum",
year="2005",
volume="482",
number="3",
pages="138",
issn="0255-5476"
}