Numerical Evidence for bcc Ordering at the Surface of a Critical fcc Nucleus
Year: 1995
Type: article
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.
Source: Physical Review Letters
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2096759743