A comparative ab initio study of collective dynamics in Al90Si10 and Al90Mg10 liquid alloys

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Abstract
Dispersion of acoustic and optic collective excitations are comparatively studied in two Al-based liquid metallic alloys, which contain ten atomic percent of Si with four valence electrons or Mg with two ones. Partial density-density and current-current time correlation functions are analyzed by a combination of {\it ab initio} molecular dynamics simulations and theoretical generalized collective modes (GCM) approach. We obtain and analyze the dispersion of acoustic and optic collective excitations and wave number dependence of the slowest relaxation process as eigenmodes of the generalized Langevin equation in matrix form. These findings allow understanding of different factors responsible for features in collective dynamics of these two liquid metallic alloys.
Funding Information
  • CIMENT/GRICAD
  • National Research Foundation of Ukraine (2023.05/0019)
  • National Research Foundation of Ukraine (INP2227/72914/gen5054)
  • France-Relance (21-PRRD-0046-01)

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