TY - JOUR
T1 - Microscopic mechanisms of equilibrium melting of a solid
AU - Samanta, Amit
AU - Tuckerman, Mark E.
AU - Yu, Tang Qing
AU - Weinan E, E
N1 - Publisher Copyright:
© 2014, American Association for the Advancement of Science. All rights reserved.
PY - 2014/11/7
Y1 - 2014/11/7
N2 - 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.
AB - 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.
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U2 - 10.1126/science.1253810
DO - 10.1126/science.1253810
M3 - Article
AN - SCOPUS:84909982998
SN - 0036-8075
VL - 346
SP - 729
EP - 732
JO - Science
JF - Science
IS - 6210
ER -