Publication detail

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

ČERNÝ, M. POKLUDA, J. ŠANDERA, P.

English title

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

Type

WoS Article

Language

en

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 in English

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

Released

2004-01-01

ISSN

0921-5093

Journal

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

Volume

387-389C

Number

12

Pages from–to

923–

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-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING",
  year="2004",
  volume="387-389C",
  number="12",
  pages="3",
  issn="0921-5093"
}