Publication detail

Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems

ČERNÝ, M. POKLUDA, J.

Czech title

Ab Initio analýza pružnosti a stability uspořádaných systémů Fe-P

English title

Ab Initio Analysis of Elasticity and Stability of Fe-P Ordered Systems

Type

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.

Czech abstract

Elastické vlastnosti uspořádaného systému Fe-P (modul objemové pružnosti, tetragonální a trigonální modul pružnost ve smyku a teoretická pevnost za isotropického tahu) jsou spočteny pomocí ab initio výpočetního programu VASP. Tři různé konfigurace a relativní množství atomů jsou uvažovány v elementární buňce. Srovnáním energií těchto systémů je ověřena jejich stabilita a studován vliv relativního množství fosforu ve slitině na počítané vlastnosti. Magnetické uspořádání je vzato do úvahy prostřednictvím spinové polarizace. Výsledky odhalují, že až do atomové koncentrace fosforu 50% neočekávají se žádné dramatické změny modulů pružnosti.

English 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

RIV year

2003

Released

01.01.2003

Publisher

Brno University of Technology, Faculty of Mechanical Engineering

Location

Brno

ISBN

80-214-2462-1

Book

Juniormat '03

Journal

Nezařazené články

Volume

Neuveden

Edition number

1

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",
  journal="Nezařazené články",
  booktitle="Juniormat '03",
  year="2003",
  volume="Neuveden",
  month="January",
  publisher="Brno University of Technology, Faculty of Mechanical Engineering",
  address="Brno",
  isbn="80-214-2462-1"
}