Publication result detail

Dynamic stability of fcc crystals under isotropic loading from first principles

ŘEHÁK, P.; ČERNÝ, M.; POKLUDA, J.

Original Title

Dynamic stability of fcc crystals under isotropic loading from first principles

English Title

Dynamic stability of fcc crystals under isotropic loading from first principles

Type

WoS Article

Original Abstract

Lattice dynamics and stability of four fcc crystals (Al, Ir, Pt, and Au) under isotropic (hydrostatic) tensile loading is studied from first principles using the linear response method and the harmonic approximation. The results reveal that, contrary to former expectations, strengths of all the studied crystals are limited by instabilities related to soft phonons with finite or vanishing wave vectors. The critical strains associated with such instabilities are remarkably lower than those related to the volumetric instability. On the other hand, the corresponding reduction of the tensile strength is by 20\% at the most. An analysis of elastic stability conditions is also performed and the results obtained by means of both approaches are compared.

English abstract

Lattice dynamics and stability of four fcc crystals (Al, Ir, Pt, and Au) under isotropic (hydrostatic) tensile loading is studied from first principles using the linear response method and the harmonic approximation. The results reveal that, contrary to former expectations, strengths of all the studied crystals are limited by instabilities related to soft phonons with finite or vanishing wave vectors. The critical strains associated with such instabilities are remarkably lower than those related to the volumetric instability. On the other hand, the corresponding reduction of the tensile strength is by 20\% at the most. An analysis of elastic stability conditions is also performed and the results obtained by means of both approaches are compared.

Keywords

lattice dynamics, phonon instability, isotropic loading, ab initio calculations

Key words in English

lattice dynamics, phonon instability, isotropic loading, ab initio calculations

Authors

ŘEHÁK, P.; ČERNÝ, M.; POKLUDA, J.

RIV year

2013

Released

30.05.2012

ISBN

0953-8984

Periodical

JOURNAL OF PHYSICS-CONDENSED MATTER

Volume

24

Number

21

State

United Kingdom of Great Britain and Northern Ireland

Pages from

215403

Pages to

215403

Pages count

7

BibTex

@article{BUT90589,
  author="Petr {Řehák} and Miroslav {Černý} and Jaroslav {Pokluda}",
  title="Dynamic stability of fcc crystals under isotropic loading from first principles",
  journal="JOURNAL OF PHYSICS-CONDENSED MATTER",
  year="2012",
  volume="24",
  number="21",
  pages="215403--215403",
  doi="10.1088/0953-8984/24/21/215403",
  issn="0953-8984"
}