Numerical Evidence for bcc Ordering at the Surface of a Critical fcc Nucleus

Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel
Phys. Rev. Lett. 75, 2714 – Published 2 October 1995
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Abstract

We report a computer-simulation study of the crystal nucleation barrier and the structure of crystal nuclei in a Lennard-Jones system at moderate supercooling. The stable structure of the Lennard-Jones solid is known to be face-centered cubic. We find that the precritical nuclei are predominantly body-centered cubic ordered. But, as the nucleus grows to its critical size, the core becomes fcc ordered. Surprisingly, however, the interface of the critical nucleus retains a high degree of bcc-like ordering.

  • Received 2 June 1995

DOI:https://doi.org/10.1103/PhysRevLett.75.2714

©1995 American Physical Society

Authors & Affiliations

Pieter Rein ten Wolde1, Maria J. Ruiz-Montero2, and Daan Frenkel1

  • 1FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
  • 2Física Teórica, Facultad de Física, Apdo. de Correos 1065, 41080 Sevilla, Spain

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Issue

Vol. 75, Iss. 14 — 2 October 1995

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