Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 19: Computational Materials Modelling IV - Finite Temperature

Tuesday, March 27, 2012, 10:15–12:00, TC 006

	10:15	MM 19.1	Interfacial free energy calculations via direct thermodynamic integration across phase boundaries — •Paul Erhart and Babak Sadigh
	10:30	MM 19.2	Fully ab initio determination of anharmonic contributions by efficient sampling strategies — •Albert Glensk, Blazej Grabowski, Tilmann Hickel, and Joerg Neugebauer
	10:45	MM 19.3	Analysing reaction coordinates and free energies for phase transformations within the reweighted path ensemble — •Jutta Rogal and Ralf Drautz
	11:00	MM 19.4	Ab initio study of elasticity and phase transformations in Fe above the Curie temperature — Martin Friák, •Alexander Udyansky, David Holec, and Jörg Neugebauer
	11:15	MM 19.5	Wall-liquid and wall-crystal interfacial excess free energies via thermodynamic integration: A molecular dynamics simulation study — •Ronald Benjamin and Juergen Horbach
	11:30	MM 19.6	The solubility of oxygen in HCP-Ti revisited on the basis of first-principles calculations — •Paul Erhart and Mark Asta
	11:45	MM 19.7	Point defect interactions of boron in α-Fe — •Arthur Bialon, Thomas Hammerschmidt, and Ralf Drautz