, , CALCULATION OF THE MELTING AND CRYSTALLIZATION TEMPERATURE OF A COPPER NANOPARTICLE BY THE MOLECULAR DYNAMICS METHOD // BSU bulletin. Chemistry. Physics. - 2022. №2-3. . - С. 31-36.

CALCULATION OF THE MELTING AND CRYSTALLIZATION TEMPERATURE OF A COPPER NANOPARTICLE BY THE MOLECULAR DYNAMICS METHOD

The work was carried out within the framework of the state task of the IFM SB RAS, topic No. 0270-2021-0002.

DOI: 10.18101/2306-2363-2022-2-3-31-36 UDK: 538.91; 51-73.

The necessity of studying the thermophysical properties of nanoscale copper particles is substantiated. A copper particle consisting of 369 atoms was modeled by the method of molecular dynamic modeling using the interatomic interaction potential of the studied atoms. Changes in the structure of the particle were obtained when it was heated to 1500 K and then cooled to 300 K. The dependence of the melting temperature and crystallization of a copper nanoparticle is determined. A melting–crystallization hysteresis was detected for a particle with a size of 1 nm with a face-centered cubic lattice. The features of structural changes of a copper nanoparticle during its heating and cooling are studied.

functional materials, copper nanoparticles, molecular dynamics method, interatomic potential, Noze-Hoover thermostat, phase transition temperature, hysteresis.