Detail publikačního výsledku

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

ČERNÝ, M., POKLUDA, J.

Originální název

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

Anglický název

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

Druh

Článek recenzovaný mimo WoS a Scopus

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

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

Klíčová slova v angličtině

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

Autoři

ČERNÝ, M., POKLUDA, J.

Vydáno

01.01.2005

ISSN

0255-5476

Periodikum

Materials Science Forum

Svazek

482

Číslo

3

Stát

Švýcarská konfederace

Strany od

135

Strany počet

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",
  pages="138",
  issn="0255-5476"
}