Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Combined application of atomistic and thermodynamic simulations to investigation of size dependence of the melting temperature of metal nanoparticles

V.M. Samsonov, I.V. Talyzin, S.A. Vasilyev, A.Yu. Kartoshkin
Tver State University

DOI: 10.26456/pcascnn/2017.9.411

Abstract: 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.
Keywords: thermodynamic simulation, atomistic simulation, size dependence of the melting temperature, nanoparticles Ni, nanoparticles Ag.

Bibliography link:
Samsonov, V.M. Combined application of atomistic and thermodynamic simulations to investigation of size dependence of the melting temperature of metal nanoparticles / V.M. Samsonov, I.V. Talyzin, S.A. Vasilyev, A.Yu. Kartoshkin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 411-421.

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