Molecular dynamics of phase transitions in clusters of alkali halides

• DOI: 10.1002/qua.1319
• Publication Date: 2004-10-27T22:31:48Z
• Authors: Pedro C. R. Rodri...; Fernando M. S. Si...
• Keywords: Hysteresis

Abstract Molecular dynamics simulations of unconstrained alkali halide clusters with 8, 64, 216, 512, 1000, 1728, 2744, 4096, 5832, and 8000 ions have been carried out using the Born–Mayer–Huggins potential. All exhibit first‐order melting freezing transitions. The temperature increases number approaches bulk. Clusters a less than approximately 1000 present hysteresis cycles practically do not phase coexistence. over coexistence during significant part transition region is progressively eliminated as size increases. It suggested that an intrinsic characteristic small clusters. In regions calculations performed by fixing total energy shown such technique provides better way analyzing mechanism usual procedure ad hoc rescaling velocities or canonical molecular Monte Carlo. A detailed analysis presented. effects interfaces impurities are discussed. method based on velocity autocorrelation functions proposed, in order to determine molar fraction solid liquid phases well produce colored snapshots overall agreement estimated points enthalpies experiment fairly good. point enthalpy for KCl particular excellent experimental values. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 169–180,