Publication detail

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

ČERNÝ, M. POKLUDA, J. ŠANDERA, P.

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

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

Authors

ČERNÝ, M.; POKLUDA, J.; ŠANDERA, P.

RIV year

2004

Released

1. 1. 2004

ISBN

0921-5093

Periodical

Materials Science and Engineering A

Year of study

387-389C

Number

12

State

Swiss Confederation

Pages from

923

Pages to

925

Pages count

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",
  year="2004",
  volume="387-389C",
  number="12",
  pages="3",
  issn="0921-5093"
}