Document Type
Article
Date of Original Version
1-15-1993
Department
Chemistry
Abstract
Heat capacities are calculated as a function of temperature for bimetallic clusters composed of six palladium and seven nickel atoms using Monte Carlo techniques both with and without J-walking. By applying a simulated annealing strategy, the minimum energy configurations at 0 K are identified for a series of interatomic interaction strengths. A significant dependence of the spatial arrangement of atoms on the strength of the Pd-Ni interaction is observed. Calculations of the heat capacity as a function of temperature show the presence of a “melting” coexistence region similar to that observed in pure clusters. For the alloy clusters, low temperature heat capacity anomalies are observed arising from isomerizations that are reminiscent of order-disorder transitions known to occur in some bulk alloy materials. These low temperature heat capacity anomalies are observable only when the J-walking algorithm is used.
Citation/Publisher Attribution
Lopez, G. E., & Freeman, D. L. (1993). A Study of Low Temperature Heat Capacity Anomalies in Bimetallic Moy Clusters Using J Walking Monte Carlo Methods. Journal of Chemical Physics, 98(2), 1428-1435. doi: 10.1063/1.464307
Available at: http://dx.doi.org/10.1063/1.464307
Terms of Use
All rights reserved under copyright.
Publisher Statement
© 1993 American Institute of Physics.