Debye temperature of CaO under high pressure up to 65.2 GPa

  • Authors

    • Nadhira Bioud Faculté des sciences et de la technologie, Université de Bordj Bou Arreridj, Bordj BouArreridj, 34000, Algérie
    2023-03-02
    https://doi.org/10.14419/ijac.v11i1.32228

  • Abstract

    In the present work we used the experimental relative volume unit cell and the elastic stiffness constants measured by Speziale et al. (Journal of Geophysical Research, Vol. 111, (2006), pp. B02203 (12 pages)) using the Radial X-Ray Diffraction at high pressure from 5.6 up to 65.2 GPa to investigate the effect of high pressure on the bulk modulus, aggregate shear modulus, elastic wave velocities and Debye temperature of calcium oxide (CaO) ceramic material in cubic rock-salt (B1) phase. Our obtained values show that the bulk modulus increases monotonously with increasing pressure, while the aggregate shear modulus, the mean elastic wave velocity and the Debye temperature of CaO material varied non-linearly and non-monotonously with increasing pressure from 5.6 up to 65.2 GPa.

  • References

    1. 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 induced 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.
    2. 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.
    3. S. Labidi, J. Zeroual, M. Labidi, K. Klaa, and R. Bensalem, " Structural electronic and optical properties of MgO, CaO and SrO binary compounds: comparison study", Solid State Phenomena, Vol.257, (2016) pp. 123–126. https://doi.org/10.4028/www.scientific.net/SSP.257.123.
    4. P. Batra, R. Gaba, U. Issar, and R. Kakkar, "Structures and stabilities of alkaline earth metal oxide nanoclusters: A DFT study", Journal of Theoretical Chemistry, Vol.2013, (2013) ID 720794 (14 pages). https://doi.org/10.1155/2013/720794.
    5. S. Daoud and H. Rekab-Djabri, "Bulk modulus of CaO under high pressure up to 65 GPa ", International Journal of Advanced Chemistry, Vol. 10, No. 2, (2022), pp. 135 –137. https://www.sciencepubco.com/index.php/IJAC/article/view/32191
    6. 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.
    7. 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.
    8. 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.
    9. 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.
    10. 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.
    11. J. J. Pius, A. Lekshmi, and C. N. Louis, "High pressure band structure, density of states, structural phase transition and metallization in CdS", Chemical and Materials Engineering, Vol. 5, No. 1, (2017), pp. 8 - 13. https://doi.org/10.13189/cme.2017.050102.
    12. 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/
    13. P. Verma, and P. S. Bisht, "Ab-initio study of AlN in zinc-blende and rock-salt phases ", Solid State Sciences, Vol.12, No.5, (2010), pp. 665-669. https://doi.org/10.1016/j.solidstatesciences.2008.12.002.
    14. 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.
    15. D. Chen and N. M. Ravindra, "Elastic properties of diamond and zincblende covalent crystals", Emerging Materials Research, Vol. 2, No.1, (2013), pp. 58–63.https://doi.org/10.1680/emr.12.00034.
    16. 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.
    17. 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.
    18. F. Tian, K. Luo, C. Xie, B. Liu, X. Liang, L. Wang, G. A. Gamage, H. Sun, H. Ziyaee, J. Sun, Z. Zhao, B. Xu, G. Gao, X.-F. Zhou, and Z. Ren, "Mechanical properties of boron arsenide single crystal", Applied Physics Letters, Vol. 114, No.13, (2019), pp. 131903 (5 pages). https://doi.org/10.1063/1.5093289.
    19. S. Daoud, "EOS parameters and elastic properties of cubic rock-salt BP", International Journal of Physical Research: Vol. 7, No. 1, (2019), pp. 7-10. https://doi.org/10.14419/ijpr.v7i1.25863.
    20. H. Louhab, A. Yakoubi, H. Khachai, O. Miloud Abid, R. Khenata, R. Ahmed, G. Murtaza, and S. Bin Omran," First-principles study of structural, electronic, elastic and thermal properties of intermetallic ternary compounds (RMn2Si2: R = Ce and Nd)", Materials Science in Semiconductor Processing, Vol. 38, No. 10, (2015), pp. 31-40. https://doi.org/10.1016/j.mssp.2015.04.004.
    21. A. Das Majumdar, P. Padmakumar, Munjal N. Rajni, and U. Kamboj, First principal study on structural properties of boron compounds. In: C. Prakash, S. Singh, and G. Krolczyk, (eds) Advances in functional and smart materials, Lecture notes in mechanical engineering, Springer, Singapore (2023). https://doi.org/10.1007/978-981-19-4147-4_19.
    22. 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.
    23. 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.
    24. 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.
    25. 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.
    26. P. K. Saini, D. S. Ahlawat, and S. Daoud, " Investigation of electronic band structure of ZnSe at rocksalt phase ", Chapter 14, pp.132-139, in 'Emerging Advances in Mathematical and Physical Sciences', edited by A. Kumar, R. Kumar, D. Kumar, and S. Singh, Walnut Publication, Bhubaneswar – 751010, India, (2020)). ISBN: 9789390261680. https://www.amazon.in/dp/B08KH177HK.
    27. M. Guenfoud, M. Hamouda, and I. Arbaoui, " First-principles studies of the structural, elastic, vibrational, and thermodynamic properties of nonlinear chalcogenide LiGaTe2 under pressure", Chalcogenide Letters, Vol. 18, No. 9, (2021), pp. 493-504. https://chalcogen.ro/493GuenfoudM.pdf
    28. S. Amari and S. Daoud, "Structural phase transition, elastic constants and thermodynamic properties of TmAs: An ab-initio study", Computational Condensed Matter, Vol. 33, (2022), pp. e00764 (8 pages). https://doi.org/10.1016/j.cocom.2022.e00764.
    29. S. Amari, S. Daoud, and H. Rekab-Djabri, "Structural, thermodynamic and magneto-electronic properties of Cd0.75Cr0.25Se and Zn0.75Cr0.25S: An ab-initio study ", Acta Physica Polonica A, Vol. 143, No. 1, (2023) pp. 36-46. https://doi.org/10.12693/APhysPolA.143.36.
    30. 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.
    31. 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.
    32. H. Rekab-Djabri, M. Drief, Manel. M. Abdus Salam, S. Daoud, F. El Haj Hassan, and S. Louhibi-Fasla, " Full-potential linear muffin-tin orbital investigation of the structural, electronic, elastic and optical properties of semiconducting AgBr1−xIx (0 ≤ x ≤ 1) ternary alloys", Canadian Journal of Physics, Vol. 98, No. 9, (2020), pp. 834–848. https://doi.org/10.1139/cjp-2019-0357.
    33. S. Daoud, "Mechanical and piezoelectric properties, sound velocity and Debye temperature of thallium-phosphide under pressure", International Journal of Advanced Research in Physical Science, Vol. 1, No. 6, (2014), pp. 1–11. www.arcjournals.org/pdfs/ijarps/v1i6/1.pdf.
    34. S. Daoud, N. Bioud, and N. Bouarissa, "Structural phase transition, elastic and thermal properties of boron arsenide: Pressure-induced effects", Materials Science in Semiconductor Processing, Vol. 31, (2015), pp. 124- 130. https://doi.org/10.1016/j.mssp.2014.11.024.
    35. 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.
    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. Amari, H. Rekab-Djabri, and S. Daoud, "Mechanical, thermal, electronic, and magnetic properties of Ca0.75Er0.25S alloy from a DFT approach: a promising material for spintronic applications", Materials Today Communications, Vol. 33, (2022), pp. 104237 (9 pages). https://doi.org/10.1016/j.mtcomm.2022.104237.
    38. S. Daoud, N. Bioud, and N. Lebgaa, " Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) BBi compound under pressure", Pramana journal of physics, Vol. 81, No. 5, (2013), pp. 885-892. https://doi.org/10.1007/s12043-013-0596-2.
    39. S. Daoud, A. Latreche, and A. Bencheikh, "Comment on Debye temperature and melting point of II-VI and III-V semiconductors", Crystal Research and Technology, Vol. 51, No. 1, (2016), pp. 115 – 116. https://doi.org/10.1002/crat.201500132.
    40. A. R. Degheidy and E. B. Elkenany, "Electronic, optical, and mechanical properties of BN, AlN, and InN with zinc-blende structure under pressure", Chinese Physics B, Vol. 26, No. 8, (2017), pp. 086103 (9 pages). https://doi.org/10.1088/1674-1056/26/8/086103.
    41. S. Daoud, R. Mezouar, and A. Benmakhlouf, "Equation of state and some other properties of rock-salt AlN ", International Journal of Physical Research: Vol. 6, No. 1, (2018), pp. 49-52. https://doi.org/10.14419/ijpr.v6i1.10754.
    42. Y. C. Zou, J. Zhu, Y. J. Hao, G. Xiang, X. C. Liang, and J. R. Wang, "Phase transition, elastic and thermodynamical properties of TcC under high pressure from first-principles calculations", Physica Status Solidi (b), Vol. 251, No. 7, (2014), pp. 1372–1379. https://doi.org/10.1002/pssb.201350417.
    43. 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.
    44. E. Viswanathan, M. Sundareswari, D. S. Jayalakshmi, M. Manjula and S. Krishnaveni, " Structural, electronic, mechanical, thermal and optical properties of B(P, As)1−xNx; (x = 0, 0.25, 0.5, 0.75, 1) alloys and hardness of B(P,As) under compression using DFT calculations", Indian Journal of Physics, Vol. 91, (2017), pp. 999 –1011. https://doi.org/10.1007/s12648-017-0996-0.
    45. Chandra K. Singh, Anjani K. Pandey, and Brijesh K. Pandey, "Theoretical prediction of Debye temperature & elastic constants of geophysical mineral", AIP Conference Proceedings, Vol. 1728, (2016) pp. 020047 (4 pages). https://doi.org/10.1063/1.4946097.
    46. 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.
    47. S. Daoud, N. Bioud, and N. Lebga, "Mechanical, piezoelectric and some thermal properties of (B3) BP under pressure",Journal of Central South University of Technology,Vol. 21, No. 1, (2014), pp. 58 – 64. https://doi.org/10.1007/s11771-014-2394-4.
    48. 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.
    49. M. Ghoohestani, M. Karimipour, and Z. Javdani," Reply to comment on the effect of pressure on the physical properties of Cu3N ", Physica Scripta, Vol. 91, No. 5, (2016), pp. 057002 (1pp). https://doi.org/10.1088/0031-8949/91/5/057002.
    50. S. Daoud and N. Bioud, "Anisotropy and pressure effect on the elastic and mechanical properties of (B3) BN", Ukrainian Journal of Physics, Vol. 59, No. 4, (2014), pp. 418 – 425. https://doi.org/10.15407/ujpe59.04.0418.

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  • How to Cite

    Bioud, N. (2023). Debye temperature of CaO under high pressure up to 65.2 GPa. International Journal of Advanced Chemistry, 11(1), 6-9. https://doi.org/10.14419/ijac.v11i1.32228

    Received date: 2022-12-18

    Accepted date: 2023-02-21

    Published date: 2023-03-02