Crystal density of CaS under pressure up to 40 GPa

Authors

  • Nadhira Bioud Faculté des sciences et de la technologie, Université de Bordj Bou Arreridj, Bordj BouArreridj, 34000, Algérie
  • Rabie Mezouar Laboratory of Materials and Electronic Systems (LMSE), Faculty of Sciences and Technology, Bordj Bou Arreridj University, 34000 Bordj Bou Arreridj, Algeria

DOI:

https://doi.org/10.14419/ijac.v10i1.32063

Keywords:

Equation of State (EOS), Calcium Sulfide, Hydrostatic Pressure, Crystal Density.

Abstract

Based on the experimental ground state parameters reported in the literature (Luo et al., Phys. Rev. B 50 (1994)16232-16237); in the present work we reproduce the variation in the volume with the pressure up to 40 GPa for calcium sulfide (CaS) compound, which criticized in cubic rock-salt structure. We used two different models of equation of state (EOS); the fist is the model of Vinet, while the second one is the EOS Murnaghan’s model. We studied also the effect of the pressure on the crystal density. We established some analytical models relating the volume with the pressure, as well as the crystal density with the pressure.

Finally, we predicted the melting point, the Debye temperature and the sound velocity of CaS material, which are 1202.2 K, 423.7 K, and 4049.5 m/s, respectively.

 

 

 

References

[1] H. Luo, R. G. Greene, K. G. Handehari, T. Li and A. L. Ruoff, "Structural phase transformations and the equations of state of calcium chalcogenides at high pressure", Physical Review B, Vol. 50, No.22, (1994), pp. 16232-16237. https://doi.org/10.1103/PhysRevB.50.16232.

[2] S. Daoud,"Simplified expressions for calculating Debye temperature andmelting point of II-VI and III-V semiconductors", International Journal of Scientific World, Vol. 3, No.2, (2015), pp. 275-279. https://doi.org/10.14419/ijsw.v3i2.5314.

[3] S. Daoud,"Linear correlation between Debye temperature and lattice thermal conductivity in II-VI and III-V semiconductors", International Journal of Scientific World, Vol. 3, No.2, (2015), pp. 216-220. https://doi.org/10.14419/ijsw.v3i2.4793.

[4] S. Boucenna, Y. Medkour, L. Louail, M. Boucenna, A. Hachemi, A. Roumili, "High pressure induced structural, elastic and electronic properties of Calcium Chalcogenides CaX (X = S, Se and Te) via first-principles calculations", Computational Materials Science, Vol. 68, No. 2, (2013), pp. 325–334. https://doi.org/10.1016/j.commatsci.2012.11.004.

[5] H. Wu, X. Cheng, H. Zhang, and Z. Liu, "Elastic properties of the high-pressure rock-salt phase of ZnO", Philosophical Magazine Letters, Vol. 88, No. 3, (2008), pp. 181–190. https://doi.org/10.1080/09500830701846186.

[6] S. Adachi, "Properties of group-IV, III-V and II-VI semiconductors", John Wiley & Sons Ltd, England, (2005). ISBN 0-470-09032-4. https://doi.org/10.1002/0470090340.

[7] S. Amari," Physical properties of Mn- and Fe-doped CaS: A DFT insights", Computational Condensed Matter, Vol. 27, No. 6, (2021), pp. e00559. https://doi.org/10.1016/j.cocom.2021.e00559

[8] R. Ali, S. Mohammad, Hamid Ullah, S.A. Khan, H. Uddin, M. Khan, and N.U. Khan, "The structural, electronic and optical response of IIA–VIA compounds through the modified Becke–Johnson potential", Physica B, Vol. 410, No. 2 (2013), pp. 93–98. . https://doi.org/10.1016/j.physb.2012.09.050.

[9] F. Murnaghan, "The compressibility of media under extreme pressures", Proceedings of the National Academy of Sciences of the United States of America , Vol. 30, No. 9,(1944), pp. 244–247.https://doi.org/10.1073/pnas.30.9.244.

[10] A.R. Oganov, J.P. Brodholt, G.D. Price, "Ab initio theory of phase transitions and thermoelasticity of minerals", Vol. 4, Chapter 5, pp. 83-170. In "Energy Modeling in Minerals", edited by C.M. Gramaccioli, Eötvös University Press, Budapest, 2002.https://doi.org/10.1180/EMU-notes.4.

[11] S. Daoud, R. Mezouar, and A. Benmakhlouf, " Structural and piezoelectric coefficients of AlP under pressure ", International Journal of Physical Research, Vol. 6, No. 2, (2018), pp. 53-55. https://doi.org/10.14419/ijpr.v6i2.11020.

[12] W. J. Tropf, M. F. Thomas & T. J. Harris, "Properties of crystals and glasses", Handbook of Optics, Vol. IV, McGraw-Hill, New York, (2004).http://photonics.intec.ugent.be/education/IVPV/res_handbook/v2ch33.pdf.

[13] S. Daoud, and N. Bioud, "Structural properties of (B3) TlP under pressure", International Journal of Physical Research, Vol. 2, No. 2, (2014), pp. 50-55. https://doi.org/10.14419/ijpr.v2i2.3100.

[14] S. Daoud, N. Bioud, and N. Lebga, " Elastic, optoelectronic and thermal properties of boron phosphide ", Journal of Nano- and Electronic Physics,Vol. 5, No. 4, (2013), pp. 04061 (6 pages). https://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04061.pdf

[15] S. Narain, "Analysis of the Debye temperature for ANB8-N type crystals", Physica Status Solidi B, Vol. 182, No. 2, (1994), pp. 273-278. https://doi.org/10.1002/pssb.2221820203.

[16] S. Daoud, "Sound velocities and thermal properties of BX (X=As, Sb) compounds", International Journal of Scientific World: Vol. 3, No.1, (2015), pp. 43-48. https://doi.org/10.14419/ijsw.v3i1.4039.

[17] S. Daoud, A. Bencheikh, and L. Belagraa, "Quasi-linear correlation between high-frequency and static dielectric constants in II-VI and III-V semiconductors ", International Journal of Physical Research, Vol. 5, No.1, (2017), pp. 4-6. https://doi.org/10.14419/ijpr.v5i1.6961.

[18] S. Daoud, N. Bouarissa, A. Benmakhlouf, and O. Allaoui, "High-pressure effect on elastic constants and their related properties of MgCa intermetallic compound", Physica Status Solidi B, Vol. 257,No. 6, (2020), pp. 1900537 (10 pages). https://doi.org/10.1002/pssb.201900537.

[19] A. Benmakhlouf, A. Benmakhlouf, O. Allaoui, and S. Daoud, "Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure", Chinese Journal of Physics, Vol. 57, No. 2, (2019), pp. 179-188. https://doi.org/10.1016/j.cjph.2018.11.017.

[20] A. Benmakhlouf, A. Benmakhlouf, O. Allaoui, and S. Daoud, "Corrigendum to Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure [Chin. J. Phys. 57 (2019) 179–188]", Chinese Journal of Physics: Vol. 59, No. 6, (2019), pp. 656. https://doi.org/10.1016/j.cjph.2019.04.010.

[21] S. Daoud, N. Bioud, and P. K. Saini, "Finite temperature thermophysical properties of MgCu intermetallic compound from quasi-harmonic Debye model", Journal of Magnesium and Alloys, Vol. 7, No. 2, (2019), pp. 335-344. https://doi.org/10.1016/j.jma.2019.01.006.

[22] A. Benamrani, S. Daoud, Manal M. Abdus Salam, and H. Rekab-Djabri, " Structural, elastic and thermodynamic properties of YRh: DFT study ", Materials Today Communications, Vol. 28, No. 9, (2021), pp. 102529 (8 pages). https://doi.org/10.1016/j.mtcomm.2021.102529.

[23] M. E. Fine, L. D. Brown, and H. L. Marcus, "Elastic constants versus melting temperature in metals", Scripta Metallurgica, Vol. 18, No. 9, (1984), pp. 951–956. https://doi.org/10.1016/0036-9748(84)90267-9.

[24] S. Daoud, P. K. Saini, and H. Rekab-Djabri, "Theoretical prediction of some physical properties of BxAl1-xSb ternary alloys", Journal of Nano- and Electronic Physics, Vol. 12, No 6, (2020), pp. 06008(5pp). https://doi.org/10.21272/jnep.12(6).06008.

[25] M. Blackman, "On the relation of Debye theory and the lattice theory of specific heats", Proceedings of the Royal Society of London. Series A, Vol. 181, No. 984, (1942), pp. 58-67. https://doi.org/10.1098/rspa.1942.0058.

[26] A. Benamrani, S. Daoud, and P. K. Saini, " Structural, elastic and thermodynamic properties of ScP compound: DFT study ", Journal of Nano- and Electronic Physics, Vol. 13, No 1, (2021), pp. 01008(5pp). https://doi.org/10.21272/jnep.13(1).01008.

[27] D. Varshney, V. Rathore, R. Kinge, R. K. Singh, "High-pressure induced structural phase transition in alkaline earth CaX (X=S, Se and Te) semiconductors: NaCl-type (B1) to CsCl-type (B2)",Journal of Alloys and Compounds, Vol. 484, No 1-2,(2009), pp. 239–245. https://doi.org/10.1016/j.jallcom.2009.04.022.

[28] K. W. Böer, U. W. Pohl, "Semiconductor Physics", Springer International Publishing AG, Switzerland, (2018).ISBN 978-3-319-69149-7 https://doi.org/10.1007/978-3-319-69150-3.

Downloads

Published

2022-06-07

Issue

Section

Articles