晶体熔化的计算机模拟.pdfVIP

VOLUME 87, NUMBER 5 P H Y S I C A L R E V I E W L E T T E R S 30 JULY 2001 Melting Mechanisms at the Limit of Superheating Z. H. Jin,1,2,* P. Gumbsch,2 K. Lu,1 and E. Ma3 1State Key Lab of RSA, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110015, China 2Max-Planck-Institut für Metallforschung, 70174 Stuttgart, Germany 3Department of Materials Science and Engineering, The Johns Hopkins University, Baltimore, Maryland 21218 (Received 30 August 2000; published 12 July 2001) The atomic-scale details during melting of a surface-free Lennard-Jones crystal were monitored using molecular dynamics simulations. Melting occurs when the superheated crystal spontaneously generates a sufficiently large number of spatially correlated destabilized particles that simultaneously satisfy the Lindemann and Born instability criteria. The accumulation and coalescence of these internal local lattice instabilities constitute the primary mechanism for homogeneous melt nucleation inside the crystal, in lieu of surface nucleation for equilibrium melting. The vibrational and elastic lattice instability criteria as well as the homogeneous nucleation theory all coincide in determining the superheating limit. DOI: 10.1103/PhysRevLett.87.055703 PACS numbers: 64.70.Dv, 64.60.Qb Unlike supercooling of liquids, superheating of crys- ther allows tracking the physical properties of the atoms talline solids is difficult due to melt nucleation at sur- not only as global averages but also locally