Publication detail

Elasticity and stability of Fe-P ordered systems from first principles

ČERNÝ, M. POKLUDA, J.

Czech title

Pružnost a stabilita uspořádaných systémů Fe-P z prvních principů

English title

Elasticity and stability of Fe-P ordered systems from first principles

Type

journal article - other

Language

en

Original abstract

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.

Czech abstract

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.

English abstract

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.

Keywords in English

Fe-P ordered systems, bulk modulus, stability, elasticity, ab initio calculations.

RIV year

2005

Released

01.01.2005

ISSN

0255-5476

Journal

Materials Science Forum

Volume

482

Number

3

Pages count

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",
  month="January",
  issn="0255-5476"
}