Microscopic dynamics in molten Ni: Experimental scrutiny of embedded-atom-potential simulations

Abstract

The stochastic dynamics in molten nickel is studied by neutron scattering. The quasielastic spectrum shows two distinct components having disparate linewidths. The wave-vector dependence of the narrow component is shown to arise from incoherent scattering at low momentum transfers. In turn, the spectral half-width of the wider component shows a modulation with wave vector characteristic of coherent quasielastic scattering. The analysis of both components provides direct experimental estimates for the self-diffusion coefficient, as well as the effective particle diameter. The experimental data are then used to validate computer simulation results which are derived using an embedded-atom potential. Such results are also employed to explore regions in frequency-wave-vector space not easily amenable to experiment. In addition, simulation results are also compared with data pertaining to the collective motions. Such an exercise reveals the need to develop a further level in the memory function expansion of the coherent dynamic structure factor. The implications of such findings for our current understanding of the dynamics of liquid metals are finally assessed. © 2007 The American Physical Society.