Publication detail

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

ČERNÝ, M. POKLUDA, J.

Original Title

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

Type

conference paper

Language

English

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

ab-initio, stability, elasticity, Fe-P ordered system

Authors

ČERNÝ, M.; POKLUDA, J.

RIV year

2003

Released

1. 1. 2003

Publisher

Brno University of Technology, Faculty of Mechanical Engineering

Location

Brno

ISBN

80-214-2462-1

Book

Juniormat '03

Edition

Neuveden

Edition number

1

Pages from

196

Pages to

199

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"
}