Atomistic simulation of CdTe solid-liquid coexistence equilibria
Atomistic simulations of CdTe using a Stillinger-Weber (S-W) 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, TM=1305K near P=0, the heat of fusion at melting and as a function of temperature up to 1700K, and on the relative phase densities with a particular emphasis on the melting line. The S-W 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. 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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 972542
- Report Number(s):
- PNNL-SA-68143; 30505; 25682; NN2001000; TRN: US1001607
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, 80(24):Article Number: 245309, Vol. 80, Issue 24; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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