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Decay of bcc-structure and of bond-orientational order in a fluid

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  • Hess, Siegfried

Abstract

The decay of an initially prepared bcc structure and the bond-orientational order (anisotropy of the first coordination shell) are studied in a non-equilibrium molecular dynamics simulation for a fluid of 1024 particles interacting with a repulsive r-12 potential. Data are presented for pair-correlation functions and order parameters associated with an angle dependence described by cubic harmonics of the ranks 4, 6 and 8. These cubic pair-correlation functions and cubic order parameters are defined by the expansion of the pair-correlation function and of the bond orientational distribution function with respect to Cartesian tensors. The relaxation of the local anisotropy shows a pretransformational slowing down for densities approaching the freezing point.

Suggested Citation

  • Hess, Siegfried, 1984. "Decay of bcc-structure and of bond-orientational order in a fluid," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 127(3), pages 509-528.
    • Handle: RePEc:eee:phsmap:v:127:y:1984:i:3:p:509-528
    DOI: 10.1016/0378-4371(84)90039-6
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