Investigation of size dependences of melting and crystallization temperatures and specific excess surface energy of nickel nanoparticles under melting / crystallization phase transition

• Main Authors: P.M. Ershov, A.Yu. Kolosov, V.S. Myasnichenko, D.N. Sokolov, A.A. Khort, S.S. Bogdanov, H.N. Shimanskaya, N.Yu. Sdobnyakov
• Format: Article
• Language: Russian
• Published: Tver State University 2018-12-01
• Series: Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
• Subjects: nickel nanoparticles; Monte-Carlo method; Gupta potential; size dependences; melting and crystallization temperatures; specific excess surface energy
• Online Access: https://physchemaspects.ru/archives/2018/fh2018-doi-10-26456-pcascnn-2018-10-242.pdf

The Monte Carlo method was used to study size dependences of the melting and crystallization temperatures of nickel nanoparticles, their hysteresis area, and changes in the specific excess surface energy during the direct and reverse melting/crystallization phase transition. Simulation results for nickel nanoclusters indicate the presence of melting and crystallization temperature regions, which generally correlates well with simulation results for other metals. We employed simulation by using the embedded atom model and tight-binding Cleri-Rosato potential. Results of three series of computer experiments for the size dependences of the melting and crystallization temperatures made using the two interatomic potentials in the software package LAMMPS and our own softwares were found to be in good accordance between themselves.