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Impurity effects on solid-solid transitions in atomic clusters
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DOI：10.1039/c6nr06299g.png)
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Abstract
En 中文
We use the harmonic superposition approach to examine how a single atom substitution affects low-temperature anomalies in the vibrational heat capacity (C-V) of model nanoclusters. Each anomaly is linked to competing solidlike phases, where crossover of the corresponding free energies defines a solid-solid transition temperature (T-s). For selected Lennard-Jones clusters we show that T-s and the corresponding C-V peak can be tuned over a wide range by varying the relative atomic size and binding strength of the impurity, but excessive atom-size mismatch can destroy a transition and may produce another. In some tunable cases we find up to two additional C-V peaks emerging below T-s, signalling one-or two-step delocalisation of the impurity within the ground-state geometry. Results for Ni74X and Au54X clusters (X = Au, Ag, Al, Cu, Ni, Pd, Pt, Pb), modelled by the many-body Gupta potential, further corroborate the possibility of tuning, engineering, and suppressing finite-system analogues of a solid-solid transition in nanoalloys.
Keywords:
LENNARD-JONES CLUSTERS
LOWEST ENERGY STRUCTURES
GLOBAL OPTIMIZATION
VANDERWAALS CLUSTERS
MOLECULAR-DYNAMICS
ALLOY CLUSTERS
THERMODYNAMICS
NANOALLOYS
NANOPARTICLES
SIMULATIONS
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