Ab initio molecular dynamics simulations of molten Al 1-xSi x alloys

K. H. Khoo*, Anthony T L CHAN, M. Kim, James R. Chelikowsky

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

20 Citations (Scopus)


Recent increases in computational efficiency have enabled large-scale ab initio molecular dynamics simulations to be performed on molten eutectic Al 1-xSi x alloys (x = 0.12). Atomic forces were calculated using real-space pseudopotential density-functional theory, and the pair correlation, structure factor, coordination number, velocity autocorrelation, and mean-square displacement were computed at temperatures 973 K, 1223 K, and 1473 K. The calculated structure factor agrees very well with data from neutron-diffraction experiments. In addition an analysis of partial coordination numbers suggests that Si and Al are well mixed. This finding does not support an earlier conjecture attributing anomalous density variations to Si-aggregation phenomena. For dynamical properties the velocity autocorrelation function calculated for Al atoms demonstrates a "cage effect" similar to that found in pure liquid Al. In addition, the diffusion constants of Al are consistently lower than that of Si over the temperature range we have studied.

Original languageEnglish
Article number214203
JournalPhysical Review B
Issue number21
Publication statusPublished - 21 Dec 2011

Scopus Subject Areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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