Publication detail

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

ČERNÝ, M. POKLUDA, J. ŠANDERA, P.

Czech title

Ab initio analýza teoretické isotropní pevnosti a pružnosti sloučenin niklu a hliníku

English title

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

Type

journal article in Web of Science

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.

Czech abstract

Vliv chemického složení na elastickou odezvu sloučeninof NixAly při isotropní deformaci je teoreticky studován jako funkce krystalové energie. Jako příklady sloučenin NixAly byly vybrány krystaly čistého Ni, Ni3Al, NiAl, NiAl3 a čistého Al. Celková energie je určena pomocí dvou přístupů ab initio. Byly určeny elastické součinitele a rovnovovážný atomový objem a byla analyzována stabilita krystalu v inflekčním bodě závislosti celkové energie na objemu. Isotropní teoretická tahová pevnostje vyjádřena pomocí analýzy stability. Všechny vypočtené hodnoty dobře souhlasí s dostupnými experimentálními daty. Jedinou výjimkou je přecenění smykového modlu NiAl.

English 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 Czech

NiAl, elasticke moduly, ab initio vypocty, stabilita, isotropni pevnost

Keywords in English

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

RIV year

2004

Released

01.01.2004

ISSN

0921-5093

Journal

Materials Science and Engineering A

Volume

387-389C

Number

12

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",
  month="January",
  issn="0921-5093"
}