Berlin 2018 – wissenschaftliches Programm
MM 27.17: Poster
Dienstag, 13. März 2018, 18:30–19:45, Poster E
Computational thermodynamics: Meaningful phase diagrams without experimental input? — •Sebastian Schwalbe1, Kai Trepte2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Central Michigan University, Department of Physics, USA
Ab-initio thermodynamic data sets, especially isobaric heat capacities, calculated within our
new MD approach for lithium silicides [1,2] are presented.
Further, a theoretical phase diagram is discussed, where the melting points are determined using a method based on the evaluation of diffusion behaviour.
The key property, the so called diffusion coefficients, and the melting points themselves are compared with experimental data.
Schwalbe et al., CMS, vol. 134, p. 48-57 (2017)
Taubert et al., IJMR, vol. 108, no. 11, p. 942-958 (2017)