A study of low temperature heat capacity anomalies in bimetallic alloy clusters using J-walking Monte Carlo methods
The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 98, Issue: 2, Page: 1428-1435
1993
- 49Citations
- 344Usage
- 7Captures
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Metrics Details
- Citations49
- Citation Indexes49
- 49
- CrossRef44
- Usage344
- Downloads316
- Abstract Views28
- Captures7
- Readers7
Article Description
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. © 1993 American Institute of Physics.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0001754726&origin=inward; http://dx.doi.org/10.1063/1.464307; https://pubs.aip.org/jcp/article/98/2/1428/822174/A-study-of-low-temperature-heat-capacity-anomalies; https://digitalcommons.uri.edu/chm_facpubs/27; https://digitalcommons.uri.edu/cgi/viewcontent.cgi?article=1026&context=chm_facpubs; http://scitation.aip.org/content/aip/journal/jcp/98/2/10.1063/1.464307; http://scitation.aip.org/limit_exceeded.html
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