Melting entropy of nanocrystals: an approach from statistical physics
文献信息
A. Safaei, M. Attarian Shandiz
Considering size effect on the equations obtained from statistical mechanical theories for the entropy of crystal and liquid phases, a new model has been developed for the melting entropy of nanocrystals, including the effects of the quasi-harmonic, anharmonic and electronic components of the overall melting entropy. Then with the use of our suggested new proportionality between the melting point and the entropy temperature (θ0), the melting entropy of nanocrystals has been obtained in terms of their melting point. Moreover, for the first time, the size-dependency of the electronic component of the overall melting entropy, arising from the change in the electronic ground-state of the nanocrystal upon melting, has been taken into account to calculate the melting entropy of nanocrystals. Through neglecting the effect of the electronic component, the present model can corroborate the previous model for size-dependent melting entropy of crystals represented by Jiang and Shi. The present model has been validated by the available computer simulation results for Ag and V nanoparticles. Moreover, a fairly constant function has been introduced which couples the melting temperature, the entropy temperature and the atomic density of elements to each other.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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