Structure prediction and refinement by atomistic simulations
Vendredi 25 septembre 2015 11:00
- Duree : 1 heure
Lieu : Science Building Seminar Room - ESRF - 71 avenue des Martyrs - Grenoble
Orateur : Marek MIHALKOVIC (Slovak Academy of Sciences, Dubravska cesta 9, 845 11 Bratislava 45, Slovak Republic)
Accurate computational approaches to physical prpoperties of materials require ultimately "correct" underlying atomistic structures, but on practise, atomic structures refined from diffraction data are often plagued by inherent "disorder averaging". The lost positional correlations can be retrieved by complementing DFT scheme with classical empirical oscillating pairwise potentials in a variety of annealing schemes. Several applications of the method to intermetallics with complex structures are discussed in detail.
Contact : tellier@ill.fr
Discipline évènement : (Physique)
Entité organisatrice : (ILL)
Nature évènement : (Séminaire)
Evènement répétitif : (General ILL Seminar - College 7)
Site de l'évènement : Polygone scientifique
Prévenir un ami par email
Télécharger dans mon agenda