Publication detail
Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems
ČERNÝ, M. POKLUDA, J.
English title
Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems
Type
Paper in proceedings (conference paper)
Language
en
Original abstract
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.
Keywords in English
ab-initio, stability, elasticity, Fe-P ordered system
Released
2003-01-01
Publisher
Brno University of Technology, Faculty of Mechanical Engineering
Location
Brno
ISBN
80-214-2462-1
Book
Juniormat '03
Volume
Neuveden
Pages from–to
196–
Pages count
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"
}