About: Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation     Goto   Sponge   Distinct   Permalink

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  • The MD DFT simulations of three oxynitride systems (Mg-M-Si-O-N, M = Sc, Y, La, 20 eq.% of N) were carried out. The results in the form of RDF and a coordination number were compared with the available experimental data and a good agreement was found. The main features of the experimental total RDFs were identified by means of the partial RDF originating from the simulations. Calculated coordination numbers of anions and cations were compared with the experimental data measured on both glasses and crystalline phases. It was confirmed that MD DFT can be used for bulk simulations of multi-component glassy oxynitride systems with quite reasonable results. Some discrepancies in Si-O and Si-N distances were attributed mainly to higher temperature and limited size of the systems.
  • The MD DFT simulations of three oxynitride systems (Mg-M-Si-O-N, M = Sc, Y, La, 20 eq.% of N) were carried out. The results in the form of RDF and a coordination number were compared with the available experimental data and a good agreement was found. The main features of the experimental total RDFs were identified by means of the partial RDF originating from the simulations. Calculated coordination numbers of anions and cations were compared with the experimental data measured on both glasses and crystalline phases. It was confirmed that MD DFT can be used for bulk simulations of multi-component glassy oxynitride systems with quite reasonable results. Some discrepancies in Si-O and Si-N distances were attributed mainly to higher temperature and limited size of the systems. (en)
  • The MD DFT simulations of three oxynitride systems (Mg-M-Si-O-N, M = Sc, Y, La, 20 eq.% of N) were carried out. The results in the form of RDF and a coordination number were compared with the available experimental data and a good agreement was found. The main features of the experimental total RDFs were identified by means of the partial RDF originating from the simulations. Calculated coordination numbers of anions and cations were compared with the experimental data measured on both glasses and crystalline phases. It was confirmed that MD DFT can be used for bulk simulations of multi-component glassy oxynitride systems with quite reasonable results. Some discrepancies in Si-O and Si-N distances were attributed mainly to higher temperature and limited size of the systems. (cs)
Title
  • Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation
  • Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation (en)
  • Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation (cs)
skos:prefLabel
  • Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation
  • Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation (en)
  • Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation (cs)
skos:notation
  • RIV/60461373:22310/06:00016925!RIV07-MSM-22310___
http://linked.open.../vavai/riv/strany
  • 67-72
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA104/06/0202), Z(MSM6046137302)
http://linked.open...iv/cisloPeriodika
  • 2
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 502012
http://linked.open...ai/riv/idVysledku
  • RIV/60461373:22310/06:00016925
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Oxynitride glass; MD DFT simulation; Scandium; Yttrium; Lanthanum (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [BEC31574F0E7]
http://linked.open...i/riv/nazevZdroje
  • Ceramics-Silikáty
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
  • 50
http://linked.open...iv/tvurceVysledku
  • Liška, Marek
  • Macháček, Jan
  • Gedeon, Ondřej
  • Charvátová, Soňa
http://linked.open...n/vavai/riv/zamer
issn
  • 0862-5468
number of pages
http://localhost/t...ganizacniJednotka
  • 22310
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