Study the effects of factors on the structure and phase transition of bulk Ag by molecular dynamics method

Abstract

This paper studies the effect of atoms number [Formula: see text] of bulk Ag: [Formula: see text] atoms (Ag[Formula: see text]), 4000 atoms (Ag[Formula: see text]), 5324 atoms (Ag[Formula: see text], 6912 atoms (Ag[Formula: see text] at temperature [Formula: see text][Formula: see text]K, 400[Formula: see text]K, 500[Formula: see text]K, 600[Formula: see text]K, 700[Formula: see text]K, 800[Formula: see text]K, 900[Formula: see text]K, 1000[Formula: see text]K on bulk Ag[Formula: see text] and annealing time [Formula: see text] = 200 ps on the structure and phase transition of Ag bulk by Molecular Dynamics (MD) method with Sutton–Chen (SC) pair interaction potential, periodic boundary conditions. The structural results are analyzed through the Radial Distribution Function (RDF), the total energy of the system ([Formula: see text], the size [Formula: see text], the phase transition (determined by the relationship between [Formula: see text] and [Formula: see text]), and combined with the Common Neighbors Analysis (CNA) method. The obtained results show that the first peak’s position ([Formula: see text] of the RDF has negligible change value, [Formula: see text][Formula: see text]Å, which is completely consistent with the experimental results. For bulk Ag, there are always four types of structure: FCC, HCP, BCC, Amor and glass transition temperature [Formula: see text][Formula: see text]K. When decreasing the temperature, bulk Ag changes from liquid state to crystalline state, when increasing the annealing time at [Formula: see text][Formula: see text]K, bulk Ag changes from amorphous phase to crystalline phase state, leading to the increase of FCC, HCP, BCC structures and the decrease of Amor structure. The obtained results will be used as guide for future experiments.