Regensburg 2016 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 41: Methods in Computational Materials Modelling I: Ab initio thermodynamics

Mittwoch, 9. März 2016, 15:45–18:00, H52

15:45 MM 41.1 High-pressure phases of Li-S binaries — •Lilia Boeri, Christian Kokail, and Christoph Heil
16:00 MM 41.2 Ab initio description of phase transitions in pure Ti at finite temperatures — •Dominique Korbmacher, Albert Glensk, Blazej Grabowski, and Jörg Neugebauer
16:15 MM 41.3 Including DFT data in phase diagram calculations for zirconium carbide — •Theresa Davey, Andrew Duff, Suzana Fries, and Michael Finnis
16:30 MM 41.4 Formation Energy of Ions in Water using ab-initio Molecular Dynamics — •Anoop Kishore Vatti, Mira Todorova, and Jörg Neugebauer
  16:45 15 min. coffee break
17:00 MM 41.5 Intricacies of phonon line shapes in random alloys: A first-principles study — •Biswanath Dutta, Debashish Das, Subhradip Ghosh, Biplab Sanyal, Tilmann Hickel, and Jörg Neugebauer
17:15 MM 41.6 The effects of lattice vibrations on electronic and magnetic properties of paramagnetic Fe: A disordered local moments molecular dynamics study — •Björn Alling
17:30 MM 41.7 Electron-phonon interactions in 2D materials: going beyond the limitations of plane-wave density-funtional theory — •Thibault Sohier, Matteo Calandra, and Francesco Mauri
17:45 MM 41.8 Discovering complete pressure-temperature phase diagrams with Hamiltonian Monte Carlo nested sampling — •Robert Baldock, Noam Bernstein, Livia Partay, Michael Payne, and Gabor Csanyi
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