Recent developments and outstanding challenges in theory and modeling of liquid metals

We review recent progress in accurately modeling properties related to liquid metals and alloys. In particular, we examine the ability to provide true material specific models, and to use those models to examine real quantities of interest. This includes properties such as equilibrium melting lines for pure systems, alloy phase diagrams, and crystal-melt interfacial properties. We also discuss the role of such calculations in relation to understanding crystal nucleation and solidification. As an example of the type of phenomena that we would like to be able to understand (and ultimately predict), we discuss recent experiments on the ‘simple’ eutectic system Al–Si, which has a complex solidification behavior, due to the facetted interfaces that occur in this system. Recent neutron scattering experiments suggest that there can be inhomogeneities in the melt, on the order of 10 nm in size, depending on the thermal history of the melt. Understanding this type of behavior requires more accurate descriptions of alloy systems than have been previously available, as well as new techniques and approaches similar to those developed in recent years for simpler systems.