Some Factors Affecting Structure, Transition Phase and Crystallized of CuNi Nanoparticles

Abstract

This paper studies the influence of atomic number at temperature of 300 K, temperature at 5324 atoms, phase transition & crystallization at different temperatures of 300 K, 500 K, 600 K, 700 K, 1100 K after 2×10 5 move steps number by increasing temperature of 4×10 12 K/s on microstructure, phase transition temperature, phase transition & crystallization of CuNi nanoparticle by molecular dynamics (MD) with embedded interaction Sutton-Chen and soft boundary conditions. Microstructure characteristics are analyzed through radial distribution function (RDF), energy, size, phase transition temperature (via relationship between energy and temperature), phase transition & crystallization (via radial distribution function, E tot , move step number and common neighbor analysis (CNA)). Results show that first peak position of the radial distribution function is dominant; lengths of Cu-Cu, Ni-Ni with the results of Ni-Ni consistent with simulation. At 300 K temperature, nanoparticle appears in four phases namely FCC, HCP, ICO and Amorphous, presenting the effect of atomic number, temperature and move step number on microstructure, phase transition temperature and phase transition & crystallization of CuNi nanoparticle.