Detail publikace
Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems
ČERNÝ, M. POKLUDA, J.
Anglický název
Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems
Typ
Stať ve sborníku v databázi WoS či Scopus
Jazyk
en
Originální abstrakt
Elastic properties of Fe-P ordered system (the bulk modulus, tetragonal and trigonal shear moduli and the theoretical strength under isotropic tension) are computed by means of ab initio computational program code VASP. Three different configurations and relative amounts of constituent atoms are considered in the cubic cell. Comparing energetics of those cases, their stability is assessed and 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 spin-polarization. The results of calculations reveal that, up to the 50% atomic concentration of P, no dramatic changes of elastic moduli are to be expected.
Klíčová slova anglicky
ab-initio, stability, elasticity, Fe-P ordered system
Vydáno
2003-01-01
Nakladatel
Brno University of Technology, Faculty of Mechanical Engineering
Místo
Brno
ISBN
80-214-2462-1
Kniha
Juniormat '03
Ročník
Neuveden
Strany od–do
196–
Počet stran
4
BIBTEX
@inproceedings{BUT8154,
author="Miroslav {Černý} and Jaroslav {Pokluda}",
title="Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems",
booktitle="Juniormat '03",
year="2003",
series="Neuveden",
volume="Neuveden",
number="1",
pages="4",
publisher="Brno University of Technology, Faculty of Mechanical Engineering",
address="Brno",
isbn="80-214-2462-1"
}