Mechanical stability of Ni and Ir under hydrostatic and uniaxial loading

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Publikace nespadá pod Ekonomicko-správní fakultu, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.
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ŘEHÁK Petr ČERNÝ M. ŠOB Mojmír

Rok publikování 2015
Druh Článek v odborném periodiku
Časopis / Zdroj MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
www http://iopscience.iop.org/article/10.1088/0965-0393/23/5/055010/pdf
Doi http://dx.doi.org/10.1088/0965-0393/23/5/055010
Obor Fyzika pevných látek a magnetismus
Klíčová slova ab initio calculations; elastic stability; phonon instability; theoretical strength; hydrostatic loading; uniaxial loading
Popis Two fcc crystals, Ni and Ir, are subjected to simulated isotropic and uniaxial tension along the < 100 > direction. Their structural stability is assessed by analyzing phonon spectra that are calculated from first principles for different values of strain. A relevant analysis of elastic stability conditions is also performed. Predicted elastic instabilities correspond well to those associated with soft phonons with vanishing wavevectors. Although most of previous studies predicted that first instabilities in crystals correspond to macroscopic (elastic) instabilities, we found soft phonons of finite wavevectors at lower strains (and stresses) during both considered loadings in the crystal of Ir. Predicted instabilities were confirmed by our models of microscopic deformation.
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