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, Finite element method
References:
Adjaoud, O., Steinle-Neumann, G., Burton, B.P., van de Walle,A., 2009, First-principles phase diagram calculations for the HfC-TiC, ZrC-TiC, and HfC-ZrC solid solutions, Phys. Rev. B, 80, 134112-134119.
Banerjee, R., Jayakrishnan, R., Ayyub, P., 2000, Effect of the size-induced structural transformation on the band gap in CdS nanoparticles, J. Phys. Condens. Matter, 12, 10647-10654.
Blöchl, P. E., 1994, Projector augmented-wave method, Phys. Rev. B, 50, 17953-17979.
Burton, B.P., van de Walle, A., 2006, First principles phase diagram calculations for the system NaCl-KCl: The role of excess vibrational entropy, Chem. Geo., 225, 222-229.
Burton, B.P., van de Walle, A., Kattner, U., 2006, First principles phase diagram calculations for the wurtzitestructure systems AlN-GaN, GaN-InN, and AlN-InN, Journ. Appl. Phys., 100, 113528-113534.
Breidi, A., 2011, Temperature–pressure phase diagrams, structural and electronic properties of binary and pseudobinary semiconductors: an ab initio study, PhD thesis, l’Université Pual Verlaine, Metz.
Davies, P.K., 1981, Thermodynamics of solid solution formation, PhD thesis, Arizona State University, Arizona.
Deligoz, E., Colakoglu, K., Ciftci, Y., 2006, Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe, Physica B, 373, 124-130.
Garbulsky, G.D., Ceder, G., 1996, Contribution of the vibrational free energy to phase stability in substitutional alloys: Methods and trends, Phys. Rev. B,53, 8993-9001.
Hotje, U., Rose, C., Binnewies, M., 2003, Lattice constants and molar volume in the system ZnS, ZnSe, CdS, CdSe, Sol. State Sci., 5, 1259-1262.
Jug, K., Tikhomirov, V.A., 2006, Anion substitution in zinc chalcogenides, J. Comput. Chem. 27, 1088-1092.
Kresse, G., Hafner, J., 1993, Ab initio molecular dynamics for liquid metals, Phys. Rev. B, 47, 558-561.
Kresse, G., Hafner, J., 1994, Ab initio molecular simulation of the liquid-metal–amorphous-semiconductor transition in germanium, Phys. Rev. B, 49, 14251-14269.
Kresse, G., Furthmüller, J., 1996a, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci., 6, 15-50.
Kresse, G., Furthmüller, J., 1996b, Efficient iterative schemes for ab initio total-energy calculations using a planewave basis set, Phys. Rev. B, 54, 11169-11186.
Lukas, H. L., Fries, S. G., Sundman, B., 2007, Computational Thermodynamics. The Calphad Method, Cambridge Press, Cambridge.
Madelung, O., Schultz, M., Weiss, H., 1982, Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, group III, 17b, Springer-Verlag, Berlin.
Mujica, A., Rubio, A., Munoz, A., Needs, R.J., 2003, High pressure phases of group IV, II-V and II-VI compounds, Rev. Mod. Phys., 75, 863-912.
Ouendadji, S., Ghemid, S., Meradji, H., El Haj Hassan, F., 2010, Density functional study of CdS1-xSex and CdS1-xTex alloys, Comput. Mater. Sci., 48, 206-211.
Sanchez, J.M., Ducastelle, F., Gratias, D., 1984, Generalized cluster description of multicomponent systems, Physica A, 128, 334-350.
Tolbert, S.H., Alivisatos, A.P., 1995, The wurtzite to rock salt transformation structural transformation in CdSe nanocrystals under high pressure, J. Chem. Phys., 102, 4642-4656.
van de Walle, A., Ceder, G., 2000, First-principles computation of the vibrational entropy of ordered and disordered Pd3V, Phys. Rev. B, 61, 5972-5978.
van de Walle, A., Ceder, G., 2002a, Automating firstprinciples phase diagram calculations, J. Phase Equilib., 23, 348-359.
van de Walle, A., Asta, M., Ceder, G., 2002, The alloy theoretic automated toolkit: A user guide, Calphad, 26, 539-553.
van de Walle, A., Asta, M., 2002, Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic, Modelling Simul. Mater. Sci. Eng., 10, 521-538.
van de Walle, A., Ceder, G., 2002b, The effect of lattice vibrations on substitutional alloy thermodynamics, Rev. Mod. Phys., 74, 11-45.
Wei, S.-H., Zhang, S.B., 2000, Structure stability and carier localization in CdX(X=S, Se, Te) semiconductors, Phys. Rev. B, 62, 6944-6947.
Xu, F., Ma, X., Kauzlarich, S.M., Navrotsky, A., 2009, Enthalpies of formation of CdSxSe1-x solid solutions, J. Mater. Res., 24, 1368-1374.