Improvement of computer simulation models for metallic melts via quasielastic neutron scattering: A case study of liquid titanium

A combination of quasielastic neutron scattering (QNS) and molecular-dynamics (MD) simulation is used to modify an embedded atom method (EAM) potential for Ti with respect to the description of melt properties and crystallization from the melt. In the MD simulation, the EAM model is optimized such that agreement with accurate data of self-diffusion coefficients from QNS is achieved. As a result the density and the melting temperature are in good agreement with experiment.