LONG-RANGE ORIENTATIONAL CORRELATIONS AT UNDERCOOLED LIQUID METAL SURFACES

Franck Celestini, Furio Ercolessi and Erio Tosatti
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Franck Celestini: International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
Furio Ercolessi: International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
Erio Tosatti: International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;

Surface Review and Letters (SRL), 1997, vol. 04, issue 05, 839-842

Abstract: The liquid surface of a reconstructing metal such as Au or Pt is expected to exhibit a higher surface lateral density as compared to an equivalent slice of bulk liquid. Using a realistic potential and molecular dynamics, we have analyzed the surface behavior of liquid gold as a function of temperature. The density profile along the surface normal develops, as a consequence, marked layering oscillations, while surface atoms are forced to a nearly triangular lateral packing. The undercooled surface, in particular, reveals the onset of very long-range sixfold orientational correlation$\langle O^*_6 (r) O_6 (0) \rangle \sim \exp(- r/\xi_6)$. At the same time positional correlations do not vary appreciably. The growth ofξ6upon cooling is dramatic near 1000 K, and the liquid metal surface appears to approach a transition into a hexatic phase at about 940 K. This temperature is, however, inaccessible to simulation, due to surface-initiated recrystallization on the nanosecond time scale.

Date: 1997
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DOI: 10.1142/S0218625X97000870

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