Contribution of molecular dynamics simulations and ab initio calculations to the interpretation of Mg K-edge experimental XANES in K2O-MgO- 3SiO2 glass

Journal of Physics Condensed Matter

Volumn 23, Issue 25, 2011, Pages

  Trcera, Nicolas ^a,b   Rossano, Stéphanie ^b   Madjer, Karim ^b   Cabaret, Delphine ^c  

^a SYNCHROTRON SOLEIL   (France)

^b Université Paris Est UPEM   (France)

^c SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; BOND VALENCE THEORY; CLASSICAL MOLECULAR DYNAMICS; EDGE POSITION; MOLECULAR DYNAMICS SIMULATIONS; PLANE WAVE; SILICATE GLASS; STRUCTURAL ENVIRONMENT; STRUCTURAL MODELS; TETRAHEDRAL SITES; XANES;

ABSORPTION SPECTROSCOPY; ATOMIC SPECTROSCOPY; CALCULATIONS; ELECTRONIC STRUCTURE; GLASS; MODEL STRUCTURES; SILICATES;

MOLECULAR DYNAMICS;

GLASS; MAGNESIUM; MAGNESIUM OXIDE; OXIDE; POTASSIUM DERIVATIVE; POTASSIUM OXIDE; SILICON DIOXIDE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; X RAY ABSORPTION SPECTROSCOPY;

GLASS; MAGNESIUM; MAGNESIUM OXIDE; MOLECULAR DYNAMICS SIMULATION; OXIDES; POTASSIUM COMPOUNDS; QUANTUM THEORY; SILICON DIOXIDE; X-RAY ABSORPTION SPECTROSCOPY;

EID: 79959982957     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/25/255401     Document Type: Article

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