Analysis of the heat capacity of nanoclusters of FCC metals on the example of Al, Ni, Cu, Pd, and Au

作者：Gafner Yu Ya^*; Gafner S L; Zamulin I S; Redel L V; Baidyshev V S

来源：Physics of Metals and Metallography, 2015, 116(6): 568-575.

DOI：10.1134/S0031918X15040055

• fcc metals
• computer simulation
• molecular dynamics
• tight binding
• heat capacity

The heat capacity of ideal nickel, copper, gold, aluminum, and palladium fcc clusters with diameter of up to 6 nm has been studied in the temperature range of 150-800 K in terms of the molecular-dynamics theory using a tight-binding potential. The heat capacity of individual metallic nanoclusters has been found to exceed that characteristic of the bulk state, but by no more than 16-20%, even in the case of very small clusters. To explain the discrepancy between the simulated data and the experimental results on the compacted metals, aluminum and palladium samples with 80% theoretical density have also been investigated. Based on the simulation results and analysis of the experimental data, it has been established that the increased heat capacity of the compacted nanomaterials does not depend on the enhanced heat capacity of the individual clusters but rather, can be due to either the disordered state of the nanomaterial or a significant content of impurities (mainly, hydrogen).

• 出版日期2015-6