Detail publikačního výsledku

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

ČERNÝ, M.; POKLUDA, J.

Originální název

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

Anglický název

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

Druh

Stať ve sborníku v databázi WoS či Scopus

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

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

Klíčová slova v angličtině

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

Autoři

ČERNÝ, M.; POKLUDA, J.

Vydáno

01.01.2003

Nakladatel

Brno University of Technology, Faculty of Mechanical Engineering

Místo

Brno

ISBN

80-214-2462-1

Kniha

Juniormat '03

Edice

Neuveden

Svazek

Neuveden

Strany od

196

Strany počet

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"
}