An ab initio study of mechanical and dynamical stability of MoSi2

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F18%3A00493530" target="_blank" >RIV/68081723:_____/18:00493530 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/18:00106459

Result on the web

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.01.241" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2018.01.241</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.01.241" target="_blank" >10.1016/j.jallcom.2018.01.241</a>

Result language

angličtina

Original language name

An ab initio study of mechanical and dynamical stability of MoSi2

Original language description

We present a quantum-mechanical study of changes in the electronic structure, total energy, elastic properties, phonon spectra and structure of molybdenum disilicide (MoSi2) with tetragonal C11(b) structure due to uniaxial strains along the [001] direction, biaxial (epitaxial) loads within the (001) plane as well as triaxial (volumetric) strains/stresses. Total energies and optimized structural parameters are computed by the Vienna Ab initio Simulation Package (VASP) using the local density approximation (LDA). When simulating extreme loading conditions that may be relevant for highly-strained regions we predict a semi-metal to metal phase transition that is connected with the onset of mechanical instability for higher values of triaxial loads as well as many other multi-axial loading conditions. The instability is assessed by both rigorous Born-Huang's criteria connected with elastic stiffness coefficients as well as by phonon spectra computed for all three straining modes. The values of theoretical tensile strength of MoSi2 for uniaxial, biaxial and triaxial loading corresponding to the first phonon instability amount to 30, 41 and 35 GPa, respectively. We show that the semi-metal to metal transition is connected with the softening of acoustic phonons at the G point rather than with the instability of other phonon modes. (C) 2018 Elsevier B.V. All rights reserved.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

—

Volume of the periodical

746

Issue of the periodical within the volume

MAY

Country of publishing house

CH - SWITZERLAND

Number of pages

9

Pages from-to

720-728

UT code for WoS article

000429170300087

EID of the result in the Scopus database

2-s2.0-85042911985