Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling

Bertoldi, Dalía Surena; Millán, Emmanuel N.; Guillermet, Armando Jorge Fernandez

doi:10.1016/j.jpcs.2017.08.010

Cited by 10 publications

(21 citation statements)

References 44 publications

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“…However, the G(r) has been defined separately for each shell of the cluster in their work which can be misleading i.e. the diffusion of the surface atoms, those have more degree of freedom, into inner shells causes a broadening of the G(r) peak for the outer shell which can be misinterpreted as surface melting (Bertoldi et al, 2017). They regretted this drawback by reporting quasi-solid core at the melting point (T mp ) of clusters while their G(r) patterns indicated broad peaks for all shells (Pan et al, 2005).…”

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confidence: 99%

Size and shape-dependent melting mechanism of Pd nanoparticles

et al. 2018

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Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2 − 20 number of full shells. The original embedded atom method (EAM) was compared to the more recent highly optimized version as interatomic potential. The thermal stability of clusters were probed using potential energy and specific heat capacity as well as structure analysis by radial distribution function (G(r)) and common neighbor analysis (CNA), simultaneously, to make a comprehensive picture of the solid state and melting transitions. The result shows ico is the only stable shape of small clusters (Pd 55 -Pd 309 using original EAM and Pd 55 using optimized version) those are melting uniformly due to their small diameter. An exception is cub Pd 309 modeled via optimized EAM that transforms to ico at elevated temperatures. A similar cub to ico transition was predicted by original EAM for Pd 923 -Pd 2075 clusters while for the larger clusters both cub and ico are stable up to the melting point. As detected by G(r) and CNA, moderate and large cub clusters were showing surface melting by nucleation of the liquid phase at (100) planes and growth of liquid phase at the surface before inward growth. While diagonal (one corner to another) melting was dominating over ico clusters owing to their partitioned

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Size and shape-dependent melting mechanism of Pd nanoparticles

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“…On that basis a consistent picture of the energetic and structural effects of the heating and melting process was reported. 12,13…”

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confidence: 99%

“…Previous studies by the present authors dealt with the effect of size and temperature upon the structural, thermodynamic and diffusion properties, as well as the melting behavior of spherical Au nanoparticles. 12,13 To that aim, extensive use was made of MD simulations, to determine the caloric curves as well as a variety of physical parameters, i.a. the Lindemann index, the root mean square displacement, the Lindemann ratio, and the radial distribution function.…”

Section: Summary and Final Remarksmentioning

confidence: 99%

“…On that basis a consistent picture of the energetic and structural effects of the heating and melting process was reported. 12,13 Building on the previous studies, the present work concentrated on the size dependence of the vibrational properties of a similar set of Au nanoparticles. As in our previous works, MD simulations as implemented in the LAMMPS code were adopted, and two interatomic potentials (EAM and MEAM) were tested.…”

Section: Summary and Final Remarksmentioning

confidence: 99%

“…The present work is part of a long-term research project aimed at establishing the temperature and size dependence of the structural, thermodynamic and kinetic properties, as well as the melting transition in Au nanoparticles, by using MD simulations. 12,13 The thermodynamic part of the previous work concentrated on the energetics, by relying upon an accurate MD account of the ''caloric curves'' and the cohesive energy of the nanoparticles. The purpose of the present work is to go one step further by focusing on the properties which are related to the entropy part of the Gibbs energy.…”

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confidence: 99%

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