An ab initio study of mechanical and dynamical stability of
MoSi2

J 2018

An ab initio study of mechanical and dynamical stability of MoSi2

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB

Základní údaje

Originální název

An ab initio study of mechanical and dynamical stability of MoSi2

Autoři

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB

Vydání

Journal of Alloys and Compounds, Švýcarsko, Elsevier, 2018, 0925-8388

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.175

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/18:00106459

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Transition-metal silicides; Ab initio calculations; theoretical strength; structural stability; phonon spectra; semi-metal to metal transition

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 4. 2024 14:16, Mgr. Michal Petr

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB. An ab initio study of mechanical and dynamical stability of MoSi2. Journal of Alloys and Compounds. Švýcarsko: Elsevier, 2018, roč. 746, MAY, s. 720-728. ISSN 0925-8388. Dostupné z: https://doi.org/10.1016/j.jallcom.2018.01.241.

@article{1503039,
   author = {Friák, Martin and Holec, D. and Šob, Mojmír},
   article_location = {Švýcarsko},
   article_number = {MAY},
   doi = {https://doi.org/10.1016/j.jallcom.2018.01.241},
   keywords = {Transition-metal silicides; Ab initio calculations; theoretical strength; structural stability; phonon spectra; semi-metal to metal transition},
   language = {eng},
   issn = {0925-8388},
   journal = {Journal of Alloys and Compounds},
   title = {An ab initio study of mechanical and dynamical stability of MoSi2},
   url = {https://www.sciencedirect.com/science/article/pii/S0925838818302482?via%3Dihub},
   volume = {746},
   year = {2018}
}

TY  - JOUR
ID  - 1503039
AU  - Friák, Martin - Holec, D. - Šob, Mojmír
PY  - 2018
TI  - An ab initio study of mechanical and dynamical stability of MoSi2
JF  - Journal of Alloys and Compounds
VL  - 746
IS  - MAY
SP  - 720-728
EP  - 720-728
PB  - Elsevier
SN  - 09258388
KW  - Transition-metal silicides
KW  - Ab initio calculations
KW  - theoretical strength
KW  - structural stability
KW  - phonon spectra
KW  - semi-metal to metal transition
UR  - https://www.sciencedirect.com/science/article/pii/S0925838818302482?via%3Dihub
N2  - 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.
ER  -

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB. An ab initio study of mechanical and dynamical stability of MoSi2. \textit{Journal of Alloys and Compounds}. Švýcarsko: Elsevier, 2018, roč.~746, MAY, s.~720-728. ISSN~0925-8388. Dostupné z: https://doi.org/10.1016/j.jallcom.2018.01.241.

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