About: External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)     Goto   Sponge   NotDistinct   Permalink

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Description
  • The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm (3) over barm) and high-pressure phase (Pm (3) over barm). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0 to 1200 K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, C-V and C-P, thermal expansion, alpha, and Debye temperature, Theta(D), under variable pressure and temperature. We have calculated the isothermal elastic constants C-ij(T) of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a temperature range 0-1200 K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods.
  • The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm (3) over barm) and high-pressure phase (Pm (3) over barm). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0 to 1200 K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, C-V and C-P, thermal expansion, alpha, and Debye temperature, Theta(D), under variable pressure and temperature. We have calculated the isothermal elastic constants C-ij(T) of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a temperature range 0-1200 K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods. (en)
Title
  • External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)
  • External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te) (en)
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  • External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)
  • External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te) (en)
skos:notation
  • RIV/60076658:12520/13:43885112!RIV14-MSM-12520___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED2.1.00/01.0024)
http://linked.open...iv/cisloPeriodika
  • Neuveden
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 74403
http://linked.open...ai/riv/idVysledku
  • RIV/60076658:12520/13:43885112
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Thermodynamic properties; Elastic constants; Structural properties; GGA; FP-LAPW; Yttrium monochalcogenides (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [66772FB22FB2]
http://linked.open...i/riv/nazevZdroje
  • Physica B - Condensed Matter
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 428
http://linked.open...iv/tvurceVysledku
  • Al-Douri, Y.
  • Reshak, Ali Hussain
  • Khenata, R.
  • Bouhemadou, A.
  • Bin-Omran, S.
  • Guechi, N.
  • Sayede, A.
  • Seddik, T.
  • Varshney, D.
http://linked.open...ain/vavai/riv/wos
  • 000324025300014
issn
  • 0921-4526
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.physb.2013.07.014
http://localhost/t...ganizacniJednotka
  • 12520
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