Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012455" target="_blank" >RIV/60076658:12640/10:00012455 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide

Popis výsledku v původním jazyce

The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange-correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties ofYX with X = S. Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus. Young's modulus, Poisson's ratio and Lame's coefficients are estimated in framework of Voigt-Reuss-Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these c

Název v anglickém jazyce

Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide

Popis výsledku anglicky

The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange-correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties ofYX with X = S. Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus. Young's modulus, Poisson's ratio and Lame's coefficients are estimated in framework of Voigt-Reuss-Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these c

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

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Svazek periodika

49

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000281025900025

EID výsledku v databázi Scopus

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