Dresden 2014 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
DY: Fachverband Dynamik und Statistische Physik
DY 41: Poster - Pattern/ Nonlinear Dyn./ Fluids/ Granular/ Critical Phen.
DY 41.24: Poster
Donnerstag, 3. April 2014, 17:00–19:00, P3
Ab-initio Calculations Show which Metal Melts are Simple Liquids — •Felix Hummel1, Jeppe Dyre2, Georg Kresse1, and Ulf Pedersen1,3 — 1University of Vienna, Austria — 2Roskilde University, Denmark — 3Technical University of Vienna, Austria
Simple liquids or strongly correlated liquids (SCL) exhibit identical thermodynamical behaviour up to unit scaling for states on isomorph curves. Melting lines and lines of constant excess entropy follow isomorph curves for simple liquids.
We performed ab-initio calculations for all metal melts at the triple point, testing the degree of isomorphic behaviour. We find that most melts are indeed simple to a high degree, at least at PBE-DFT level.
We also show that an inverse-power-law (IPL) model - forming fully correlated liquids - gives an excellent approximation for retrieving thermodynamic properties of the simple metal melts. For those metals, the IPL approximation even allows to predict the ambient pressure crystal structure solely from liquid data.