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

AutorRuiz-Martín, M.D.; Jiménez-Ruiz, M. ; Plazanet, M.; Bermejo, Francisco Javier ; Fernández-Perea, Ricardo ; Cabrillo García, Carlos
Fecha de publicación5-jun-2007
EditorAmerican Physical Society
CitaciónPhysical Review B - Condensed Matter and Materials Physics 75: 224202 (2007)
ResumenThe 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.
Descripción11 págs.; 10 figs. ; PACS number s : 66.10. x, 66.20. d, 63.20.Ls
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.75.224202
Identificadoresdoi: 10.1103/PhysRevB.75.224202
issn: 1098-0121
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