Computer Simulation of Liquid Copper Tellurides and Silver Selenide from Diffraction Data

Abstract

The structural models of liquid Ag2Se, CuTe, and Cu2Te are constructed from available diffraction data using molecular dynamics simulations with the BELION algorithm. The structural characteristics of the models are in good agreement with the diffraction data, and the calculated atomization energies agree with thermodynamic estimates. The charge state of the Ag ion is close to 1+, and those of the Cu ions in both tellurides are close to 0.3+. The structures of the three chalcogenides, particularly that of Cu2Te, are rather loose. The simulation results on the distribution of Voronoi polyhedra and pore size attest to significant local structural inhomogeneity, particularly pronounced in Cu2Te. The self-diffusion coefficients of the constituent components in the melts are evaluated.