Phase diagram calculations for the znse – bese system by first-principles based thermodynamic monte carlo integration

Andrzej Woźniakowski, Józef Deniszczyk

Institute of Materials Science, University of Silesia, Bankowa 12, 40-007 Katowice, Poland.

DOI:

https://doi.org/10.7494/cmms.2013.2.0453

Abstract:

The T-x phase diagram of Zn1-xBexSe alloy is calculated by means of ab initio method supplemented with the lattice Ising-like model cluster expansion approach and the Monte Carlo thermodynamic computations. Presented results confirm the high quality of mapping of disordered alloy onto the lattice Hamiltonian. The calculated phase diagram shows the asymmetric miscibility gap with the upper critical solution temperature equal to 860 K (1020 K) when the lattice vibrations are included (excluded) in the free energy of the system. We have proved that below the room temperature the miscibility of ZnSe and BeSe phases is possible only in the narrow range of concentration near the x = 0 and 1. At elevated temperatures the two phases are more capable to be mixed over the wider concentration range on the Zn-rich side of phase diagram.

Cite as:

Woźniakowski, A., & Deniszczyk, J. (2013). Phase diagram calculations for the znse – bese system by first-principles based thermodynamic monte carlo integration. Computer Methods in Materials Science, 13(2), 351 – 356. https://doi.org/10.7494/cmms.2013.2.0453

Article (PDF):