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 Pedersen^1,3 — 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.