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ŘEHÁK, P. ČERNÝ, M. POKLUDA, J.
Original Title
Dynamic stability of fcc crystals under isotropic loading from first principles
Type
journal article in Web of Science
Language
English
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.
Keywords
lattice dynamics, phonon instability, isotropic loading, ab initio calculations
Authors
ŘEHÁK, P.; ČERNÝ, M.; POKLUDA, J.
RIV year
2012
Released
30. 5. 2012
ISBN
0953-8984
Periodical
Journal of Physics: Condensed Matter
Year of study
24
Number
21
State
United Kingdom of Great Britain and Northern Ireland
Pages from
215403
Pages to
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" }