Atomistic simulation of CdTe solid-liquid coexistence equilibria

C Henager and JR Morris, PHYSICAL REVIEW B, 80, 245309 (2009).

DOI: 10.1103/PhysRevB.80.245309

Atomistic simulations of CdTe using a Stillinger-Weber (SW) interatomic potential were undertaken to model the solid-liquid phase equilibria of this important compound semiconductor. Although this potential has been used by others to study liquid CdTe and vapor-liquid interface, it is based on fitting parameters optimized only for the zincblende solid. It has not been fully explored as a potential for solid-liquid phase equilibria until this work. This research reports an accurate determination of the melting temperature, T-M=1305 K near P=0, the heat of fusion at melting, and on the relative phase densities with a particular emphasis on the melting line. The SW potential for CdTe predicts a liquid with a density slightly less than that of the solid and, hence, the pressure-temperature melting line has a positive slope. The pair-correlation structure of the liquid is determined and favorably compared to neutron-scattering data and to ab initio simulations. The liquid-solid interface is discussed using density profiles and a short- range order parameter for models having principal orientations along << 100 >>, << 110 >>, and << 111 >> crystallographic directions.

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