About: First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system     Goto   Sponge   NotDistinct   Permalink

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Description
  • Tvorná energie sigma fáze vzhledem ke standardnímu referentnímu stavu (SER) čistých složek byla vypočtena v teorii funkcionálu hustoty (DFT) kombinací metody rovinných vln s úplným potenciálem (FLAPW) pro čisté složky a metody linearizovanýchj muffin-tin orbitalů v přiblížení kulových atomů (LMTO-ASA)pro sigma fázi. Ve všech případech byla vypočtená celková energie optimalizována na rovnovážný objem jak sigma fáze tak na SER struktury. Vypočtené tvorné energie sigma fáze vzhledem k SER strukturám byly porovnávány v soustavách Ni-Cr a Ni-Fe s výsledky temodynamického modelování. Fázový diagram soustavy Fe-Ni-Cr vypočtený pomocí výsledků výpočtů celkové energie ab intio je v dobrém souladu s experimentálními daty. Tvorné entalpie pro sigma fázi v soustavách Ni-Cr a Fe-Cr získané termodynamickým modelováním souhlasí dobře s eneregiemi tvorby sigma fáze v těchto systémech získanými výpočty ab initio. (cs)
  • A combination of full-potential linear augmented plane-wawe (FLAPW)method (for elemental constituents) with simpler linear muffin-tin orbital method in atomic sphere approximation (LMTO-ASA (for mixtures) in density functional theory (DFT) was employed for nickel systems (Ni-Fe and Ni-Cr) to calculate the energy of formation of sigma phase with respect to standard element reference (SER) structures of pure constituents. In all cases, the optimisation of the equilibrium volume of sigma phase and of SER structures was performed. Calculated energies of formation of sigma phase with respect to SER state of pure constituents in Ni-Cr and Ni-Fe systems were compared with the results of thermodynamic modelling. Phase diagram of ternary Fe-Ni-Cr system determined with the help of ab inition calculated sigma phase parameters in pure elements are in a good agreement with experimental data. Enthalpies of formation of sigma phase in Ni-Cr and Ni-Fe systems obtained by thermodynamic modelling agree reasonably wel
  • A combination of full-potential linear augmented plane-wawe (FLAPW)method (for elemental constituents) with simpler linear muffin-tin orbital method in atomic sphere approximation (LMTO-ASA (for mixtures) in density functional theory (DFT) was employed for nickel systems (Ni-Fe and Ni-Cr) to calculate the energy of formation of sigma phase with respect to standard element reference (SER) structures of pure constituents. In all cases, the optimisation of the equilibrium volume of sigma phase and of SER structures was performed. Calculated energies of formation of sigma phase with respect to SER state of pure constituents in Ni-Cr and Ni-Fe systems were compared with the results of thermodynamic modelling. Phase diagram of ternary Fe-Ni-Cr system determined with the help of ab inition calculated sigma phase parameters in pure elements are in a good agreement with experimental data. Enthalpies of formation of sigma phase in Ni-Cr and Ni-Fe systems obtained by thermodynamic modelling agree reasonably wel (en)
Title
  • Výpočty tvorné energie sigma fáze z prvních principů a termodynamické modelování v soustavě Fe-Ni-Cr (cs)
  • First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system
  • First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system (en)
skos:prefLabel
  • Výpočty tvorné energie sigma fáze z prvních principů a termodynamické modelování v soustavě Fe-Ni-Cr (cs)
  • First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system
  • First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system (en)
skos:notation
  • RIV/00216224:14310/04:00011933!RIV/2005/GA0/143105/N
http://linked.open.../vavai/riv/strany
  • 71-74
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA106/02/0877)
http://linked.open...iv/cisloPeriodika
  • -
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
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http://linked.open...dnocenehoVysledku
  • 564525
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/04:00011933
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Transition metals, Sigma phase, First-principles calculations (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [C5E8F9D2E4E0]
http://linked.open...i/riv/nazevZdroje
  • Journal of Alloys and Compounds
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
  • 378
http://linked.open...iv/tvurceVysledku
  • Vřešťál, Jan
  • Šob, Mojmír
  • Houserová, Jana
  • Chvátalová, Květuše
issn
  • 0925-8388
number of pages
http://localhost/t...ganizacniJednotka
  • 14310
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