First principles phase diagram calculations for the cdse-cds wurtzite, zincblende and rock salt structures
Andrzej Woźniakowski1
, Józef Deniszczyk1, Omar Adjaoud2,4, Benjamin P. Burton3
1Institute of Materials Science, University of Silesia, Bankowa 12, 40-007 Katowice, Poland
2GFZ German Research Centre for Geosciences, Section 3.3, Telegrafenberg, 14473 Potsdam, Germany.
3Ceramics Division, Materials Science and Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8520, USA.
4Present address: Technische Universität Darmstadt, Fachbereich Material- und Geowissenschaften, Fachgebiet Materialmodellierung, Petersenstr. 32, D-64287 Darmstadt, Germany.
DOI:
https://doi.org/10.7494/cmms.2013.2.0452
Abstract:
The phase diagrams of CdSe1-xSx alloys were calculated for three different crystal structure types: wurtzite (B4); zinc-blende (B3); and rocksalt (B1). Ab initio calculations of supercell formation energies were fit to cluster expansion Hamiltonians, and Monte Carlo simulations were used to calculate finite temperature phase relations. The calculated phase diagrams have symmetric miscibility gaps for B3 and B4 structure types and a slightly asymmetric diagram for B1 structure. Excess vibrational contributions to the free energy were included, and with these, calculated consolute temperatures are: 270 K for B4; 300 K for B3; and 270 K for B1. Calculated consolute temperatures for all structures are in good quantitative agreement with experimental data.
Cite as:
Woźniakowski, A., Deniszczyk, J., Adjaoud, O., & Burton, B. (2013). First principles phase diagram calculations for the cdse-cds wurtzite, zincblende and rock salt structures. Computer Methods in Materials Science, 13(2), 345 – 350. https://doi.org/10.7494/cmms.2013.2.0452
Article (PDF):
Keywords:
Clamping, Groove rolling, Rinite element method
References: