Microscopic mechanisms of equilibrium melting of a solid

Amit Samanta, Mark E. Tuckerman, Tang Qing Yu, E Weinan E

Research output: Contribution to journalArticle

Abstract

The melting of a solid, like other first-order phase transitions, exhibits an intrinsic time-scale disparity: The time spent by the system in metastable states is orders of magnitude longer than the transition times between the states. Using rare-event sampling techniques, we find that melting of representative solids - here, copper and aluminum - occurs via multiple, competing pathways involving the formation and migration of point defects or dislocations. Each path is characterized by multiple barrier-crossing events arising from multiple metastable states within the solid basin. At temperatures approaching superheating, melting becomes a single barrier-crossing process, and at the limit of superheating, the melting mechanism is driven by a vibrational instability. Our findings reveal the importance of nonlocal behavior, suggesting a revision of the perspective of classical nucleation theory.

Original languageEnglish (US)
Pages (from-to)729-732
Number of pages4
JournalScience
Volume346
Issue number6210
DOIs
StatePublished - Nov 7 2014

ASJC Scopus subject areas

  • General

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