Detail publikačního výsledku

Ab initio analysis of theoretical isotropic strength and elasticity of nickel aluminide compounds

ČERNÝ, M.; POKLUDA, J.; ŠANDERA, P.

Originální název

Ab initio analysis of theoretical isotropic strength and elasticity of nickel aluminide compounds

Anglický název

Ab initio analysis of theoretical isotropic strength and elasticity of nickel aluminide compounds

Druh

Článek WoS

Originální abstrakt

The influence of chemical composition on the elastic response of NixAly under isotropic deformation is theoretically studied in terms of crystal energetics. Pure Ni, Ni3Al, NiAl, NiAl3 and pure Al crystals were selected as representative NixAly compounds. The total energy is computed by means of two ab initio approaches. Elastic moduli and equilibrium atomic volumes are determined and the crystal stability is analyzed at the inflection point of the dependence of the total energy on the volume. The isotropic theoretical tensile strength is evaluated using the stability analysis. All calculated values agree well with the available experimental data. The only exceptions are the overestimated values of the NiAl shear moduli.

Anglický abstrakt

The influence of chemical composition on the elastic response of NixAly under isotropic deformation is theoretically studied in terms of crystal energetics. Pure Ni, Ni3Al, NiAl, NiAl3 and pure Al crystals were selected as representative NixAly compounds. The total energy is computed by means of two ab initio approaches. Elastic moduli and equilibrium atomic volumes are determined and the crystal stability is analyzed at the inflection point of the dependence of the total energy on the volume. The isotropic theoretical tensile strength is evaluated using the stability analysis. All calculated values agree well with the available experimental data. The only exceptions are the overestimated values of the NiAl shear moduli.

Klíčová slova

NiAl, elastic moduli, ab initio calculations, stability, isotropic strength

Klíčová slova v angličtině

NiAl, elastic moduli, ab initio calculations, stability, isotropic strength

Autoři

ČERNÝ, M.; POKLUDA, J.; ŠANDERA, P.

Rok RIV

2011

Vydáno

01.01.2004

ISSN

0921-5093

Periodikum

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

Svazek

387-389C

Číslo

12

Stát

Švýcarská konfederace

Strany od

923

Strany počet

3

BibTex

@article{BUT42329,
  author="Miroslav {Černý} and Jaroslav {Pokluda} and Pavel {Šandera}",
  title="Ab initio analysis of theoretical isotropic strength and elasticity of nickel aluminide compounds",
  journal="MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING",
  year="2004",
  volume="387-389C",
  number="12",
  pages="3",
  issn="0921-5093"
}