Bulk modulus of CaO under high pressure up to 65 GPa

  • Authors

    • Salah DAOUD Bordj Bou Arreridj University, Algeria
    • Hamza Rekab-Djabri Akli Mohand-Oulhadj University of Bouira
    2022-12-15
    https://doi.org/10.14419/ijac.v10i2.32191
  • In the present study we used some equilibrium experimental data reported by Mammon et al. (Geophysical Research Letters, Vol. 8, No. 2, pp. 140-142) to investigate the effect of high pressure up to 65 GPa on the bulk modulus of calcium oxide (CaO) material. We used the Vinet’s equation of state (EOS) model. The fit of the bulk modulus as a function of pressure p obeys the 2nd order polynomial expression: B = 115.37 + 3.84 p - 7.25 x 10-3 p2 (where both B and p are expressed in GPa). Our results are analyzed and compared with other theoretical data of the literature. Similar behavior for the bulk modulus versus pressure was observed for some other materials with different crystallographic structures from the literature, which commonly increases with increasing pressure.

    We estimate also the Debye temperature θD of our material of interest using the experiential lattice parameter and elastic constants measured at normal conditions by Speziale et al. (Journal of Geophysical Research, Vol. 111, (2006), pp. B02203 (12 pages)). Our obtained value (670.1 K) is in good agreement with other data of the literature.

  • References

    1. S. K. Medeiros, E. L. Albuquerque, F. F. Maia, E. W. S. Caetano et al., " Structural and optical properties of CaO ", Microelectronics Journal, Vol. 36, No.11, (2005), pp. 1058–1061. https://doi.org/10.1016/j.mejo.2005.04.016
    2. C. Kürkçü, Z. Merdan, and Ç. Yamçıçıer, "Structural phase transition and electronic properties of CaO under high pressure", Materials Research Express, Vol. 5, No.12, (2018), pp. 125903. https://doi.org/10.1088/2053-1591/aae012
    3. S. Speziale, S. R. Shieh, and T. S. Duffy, "High-pressure elasticity of calcium oxide: A comparison between Brillouin spectroscopy and radial X-ray diffraction", Journal of Geophysical Research, Vol. 111, (2006), pp. B02203 (12 pages). https://doi.org/10.1029/2005JB003823
    4. D. K. Nguyen, V. V. On, D. M. Hoat, J. F. Rivas-Silva, and G. H. Cocoletzi, " Structural, electronic, magnetic and optical properties of CaO in-duced by oxygen incorporation effects: A first-principles study", Physics Letters A, Vol. 397, (2021) pp. 127241 (7 pages). https://doi.org/10.1016/j.physleta.2021.127241
    5. S. Daoud, N. Bioud, N. Lebgaa, and R. Mezouar, "Optoelectronic and thermal properties of boron- bismuth compound", International Journal of Physical Research, Vol. 2, No. 2, (2014), pp. 27-31. https://doi.org/10.14419/ijpr.v2i2.2760
    6. S. Daoud, "Simplified expressions for calculating Debye temperature and melting 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.
    7. S. Daoud, "Empirical study of elastic properties of BX (X = As, Sb) materials", International Journal of Scientific World, Vol.3, No.1, (2015), pp. 37- 42.https://doi.org/10.14419/ijsw.v3i1.4022
    8. S. Daoud,"Linear correlation between Debye temperature and lattice thermal conductivity in II-VI and III-V semiconductors", International Jour-nal of Scientific World, Vol. 3, No.2, (2015), pp. 216-220. https://doi.org/10.14419/ijsw.v3i2.4793.
    9. J. Y. Baro and S. T. Tonga, "First principle calculations to predict the preferred crystal and structural parameter of indium phosphate", International Journal of Engineering and Applied Physics (IJEAP), Vol. 2, No. 3, (2022), pp. 502-514. https://ijeap.org/ijeap/article/view/89
    10. S. Daoud, "EOS parameters and elastic properties of cubic rock-saltBP", International Journal of Physical Research: Vol. 7, No. 1, (2019), pp. 7-10. https://doi.org/10.14419/ijpr.v7i1.25863
    11. 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
    12. 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.
    13. S. Daoud, N. Bioud, and N. Lebga, " Elastic, optoelectronic and thermal properties of boron phosphide ", Journal of Nano- and Electronic Phys-ics,Vol. 5, No. 4, (2013), pp. 04061 (6 pages). https://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04061.pdf
    14. S. T. Tonga and J. Y. Baro, "Structural and electronic properties of gallium phosphate semiconductor in wurtzite, rock salt and zinc blende", Inter-national Journal of Engineering and Applied Physics (IJEAP), Vol. 2, No. 3, (2022), pp. 555-565. https://ijeap.org/ijeap/article/view/88/94
    15. S. Daoud, A. Bencheikh, and L. Belagraa, "Quasi-linear correlation between high-frequency and static dielectric constants in II-VI and III-V semi-conductors ", International Journal of Physical Research, Vol. 5, No.1, (2017), pp. 4-6. https://doi.org/10.14419/ijpr.v5i1.6961
    16. 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
    17. S. Daoud "Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap", International Journal of Physical Research, Vol.5, No.2, (2017), pp. 79-82. https://doi.org/10.14419/ijpr.v5i2.8314
    18. S. Daoud, "Mechanical behavior of aluminum phosphide under high pressure", Acta Physica Polonica A, Vol. 133, No.1, (2018), pp. 23-27. https://doi.org/10.12693/APhysPolA.133.23
    19. S. Daoud, R. Mezouar, and A. Benmakhlouf, "Equation of state and some other properties of rock-salt AlN ", International Journal of Physical Re-search: Vol. 6, No. 1, (2018), pp. 49-52. https://doi.org/10.14419/ijpr.v6i1.10754
    20. F. Okba, and R. Mezouar, " Some physical parameters of calcium chalcogenides at high pressures: Semi-empirical approach Journal of Nano- and Electronic Physics, Vol. 14, No 4, (2022) pp. 04004 (4 pages). https://doi.org/10.21272/jnep.14(4).04004
    21. T. Tsuchiya and K. Kawamura, "Systematic of elasticity: Ab initio study in B1-type alkaline earth oxides", The Journal of Chemical Physics, Vol. 114, Issues 22, (2001), pp. 10086. https://doi.org/10.1063/1.1371498
    22. J. F. Mammone, H. K. Mao, and P.M. Bell, "Equations of state of CaO under static pressure conditions", Geophysical Research Letters, Vol. 8, No. 2, (1981), pp. 140-142. https://doi.org/10.1029/GL008i002p00140
    23. Y. Deng, O-H. Jia, X-R. Chen, and J. Zhu, "Phase transition and elastic constants of CaO from first-principle calculations", Physica B, Vol. 392, Issues 1–2, (2007) pp. 229 – 232.https://doi.org/10.1016/j.physb.2006.11.023
    24. S. Daoud, N. Bioud, and N. Lebgaa, " Structural, elastic, piezoelectric and electronic properties of (B3) AlP compound under pressure", Journal of optoelectronics and advanced materials, Vol. 16, No. 1-2, (2014), pp. 207-214. https://joam.inoe.ro/articles/structural-elastic-piezoelectric-and-electronic-properties-of-b3-alp-compound-under-pressure/
    25. S. Daoud, "Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation", International Journal of Physical Research: Vol. 5, No. 1, (2017), pp. 14-16.https://doi.org/10.14419/ijpr.v5i1.7093
    26. S. Daoud, "Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN ", Semiconductor Physics, Quantum Electronics and Optoelectronics: Vol. 22, No. 4, (2019), pp. 404-409. https://doi.org/10.15407/spqeo22.04.404
    27. N. M. Sultan, T. M. Badri Albarody, H. K. Mohsin Al-Jothery, M-A Abdullah, H. G. Mohammed, and K. O. Obodo, "Thermal expansion of 3C-SiC obtained from in-situ X-ray diffraction at high temperature and First-principal calculations ", Materials,Vol. 15, No. 18, (2022), pp. 6229 (14 pages). https://doi.org/10.3390/ma15186229
    28. S. Daoud, A. Latreche, and P. K. Saini, "Theoretical investigation of acoustic wave velocity of aluminum phosphide under pressure", International Journal of Physical Research: Vol. 7, No. 1, (2019), pp. 3-6. https://doi.org/10.14419/ijpr.v7i1.23681
    29. H. Rekab-Djabri, Manal M. Abdus Salam, S. Daoud, M. Drief, Y. Guermit, and S. Louhibi-Fasla, " Ground state parameters, electronic properties and elastic constants of CaMg3: DFT study ",Journal of Magnesium and Alloys, Vol. 8,No. 4, (2020), pp. 1166 - 1175. https://doi.org/10.1016/j.jma.2020.06.007
    30. G. Sudha Priyanga, R. Rajeswarapalanichamy, and K. Iyakutti, "First principles study of structural, electronic, elastic and magnetic properties of cerium and praseodymium hydrogen system REHx (RE: Ce, Pr and x= 2, 3)", Journal of Rare Earths, Vol. 33, No. 3, (2015), pp. 289 – 303. https://doi.org/10.1016/S1002-0721(14)60417-8
    31. S. Daoud, "Sound velocities and Debye temperature of BeSe under high pressure up to 50 GPa", International Journal of Physical Research: Vol. 5, No. 1, (2017), pp. 7-10. https://doi.org/10.14419/ijpr.v5i1.7013
    32. S. Daoud, "Mechanical properties of BBi compound under pressure", International Journal of Scientific World, Vol. 3, No.1, (2015), pp. 69-75. https://doi.org/10.14419/ijsw.v3i1.4218
    33. S. Amari and B. Bouhafs, "Ab initio full-potential study of mechanical properties and magnetic phase stability of californium monopnictides (CfN and CfP) ",Journal of Nuclear Materials, Vol. 478, No. 9, (2016), pp. 149–157.https://doi.org/10.1016/j.jnucmat.2016.06.012
    34. N. Ghafoor, Z. Ali, S. Mehmood, and I. Khan, "Electronic structure, elastic and magnetic properties of the binary intermetallics RFe2 (R = Eu, Gd and Tb) ", Journal of Computational Electronics, Vol. 21, No. 4, (2022), pp. 561–570.https://doi.org/10.1007/s10825-022-01877-x
    35. S. Daoud, "Comment on the effect of pressure on the physical properties of Cu3N ", Physica Scripta, Vol. 91, No. 5, (2016), pp. 057001 (2 pages). https://doi.org/10.1088/0031-8949/91/5/057001
    36. S. Daoud, " Comment on Ab initio calculations of B2 type RHg (R = Ce, Pr, Eu and Gd) intermetallic compounds", The European Physical Journal B, Vol. 89, (2016), pp. 47 (2pages). https://doi.org/10.1140/epjb/e2016-60844-9
    37. S. Daoud, "Comment on ab initio study of the structural, elastic, electronic and optical properties of Cu3N ", Materials Research, Vol. 19, No. 2, (2016) pp. 314-315. https://doi.org/10.1590/1980-5373-MR-2015-0602
    38. N. Bioud and R. Mezouar, "Crystal density of CaS under pressure up to 40 GPa ", International Journal of Advanced Chemistry, Vol. 10, No 1, (2022), pp. 29-31. https://www.sciencepubco.com/index.php/IJAC/article/view/32063
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    DAOUD, S., & Rekab-Djabri, H. (2022). Bulk modulus of CaO under high pressure up to 65 GPa. International Journal of Advanced Chemistry, 10(2), 135-137. https://doi.org/10.14419/ijac.v10i2.32191