Combined application of atomistic and thermodynamic simulations to investigation of size dependence of the melting temperature of metal nanoparticles

An approach to simulation of the nanoparticle melting is discussed which combines thermodynamic and atomistic (molecular dynamics) simulation of objects under consideration. The approach has been applied to study the size dependence of the melting temperature of Ni and Ag nanoparticles. Exemplifying on the size dependence of the melting temperature, a conclusion is made that in spite of a number of disputable topics of both thermodynamic and atomistic simulations, combined application of both methods make it possible to obtain some more reliable results and to justify some conclusions on the reliability of available experimental data.

Abstract licence: CC BY-NC-ND

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