ErB6 ve Ce katkılı ErB6 Yapılarının Optiksel, Elektronik, Mekanik ve TermalÖzellikleri: Hesaplamalı MalzemeÇalışması

Erbiyum hexaboride is one of the heavy rare earth hexaborides that indicate superior chemical and physical properties. In this study, Erbium hexaboride and Ce doped Erbium hexaboride crystal structures have been investigated and simulated systematically employing ab initio material modeling. The effects of Ce doping on Erbiyum hexaboride structure in terms of optical, thermal, mechanical and electronic properties including band properties, enthalpy of formation energies and bulk modules were investigated. Results show that the Ce doping leads to an increase in the bandgap of the structure. Furthermore, bulk module calculations show that Ce doping to the structure leads to an increase in mechanical properties.

Anahtar Kelimeler:

Metal Hexaborides, Computational Material Science, Advanced Materials, Ab initio calculation

ErB6 and Ce doped ErB6 hexaborides: A computational material study

Erbiyum hexaboride is one of the heavy rare aearth hexaborides that indicate superior chemical and physical properties. In this study, Erbiyum hexaboride and Ce doped Erbium hexaboride crystal structures have been investigated systematically employing ab initio material modeling. The effects of Ce doping (wt.%10) on Erbiyum hexaboride structure in terms of optical, thermal, mechanical and electronic properties including band properties, enthalpy of formation energies and bulk modules were investigated. Results show that the Ce doping leads to an increase in the bandgap of the structure. Furthermore, the bulk modules calculations show that Ce doping to the structure leads to an increase in mechanical properties.

Keywords:

Metal Hexaborides, Computational Material Science, Advanced Materials, Ab initio calculation,

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[1] B. Matthias, T. Geballe, K. Andres, E. Corenzwit, G. Hull, and J. Maita, "Superconductivity and antiferromagnetism in boron-rich lattices," Science, vol. 159, no. 3814, pp. 530-530, 1968.
[2] H. Xiang and Y. Zhou, "Phonon engineering in tuning the thermal conductivity of alkaline-earth hexaborides," Journal of the European Ceramic Society, vol. 40, no. 4, pp. 1352-1360, 2020.
[3] S. Demishev et al., "Electron nematic effect induced by magnetic field in antiferroquadrupole phase of CeB 6," Scientific reports, vol. 7, no. 1, pp. 1-8, 2017.
[4] C. Kursun, M. Gogebakan, H. Eskalen, S. Uruş, and J. H. Perepezko, "Microstructural Evaluation and Highly Efficient Photocatalytic Degradation Characteristic of Nanostructured Mg65Ni20Y15−xLax (X = 1, 2, 3) Alloys," Journal of Inorganic and Organometallic Polymers and Materials, vol. 30, no. 2, pp. 494-503, 2020/02/01 2020, doi: 10.1007/s10904-019-01209-w.
[5] Q. Li, Y. Zhao, Q. Fan, and W. Han, "Synthesis of one-dimensional rare earth hexaborides nanostructures and their optical absorption properties," Ceramics International, vol. 43, no. 14, pp. 10715-10719, 2017.
[6] Y. Wang, X. Yang, S. Ning, J. Zhao, B. Xu, and J. Zhang, "Crystal growth and thermionic emission properties of Ce1-x-yLaxPryB6 single crystals," Vacuum, vol. 165, pp. 157-162, 2019.
[7] L. Koroglu and E. Ayas, "In-situ synthesis and densification of CeB6 ceramics by spark plasma sintering from CeO2 and B powders: Effect of boron content and boron particle size on microstructural, mechanical and electrical properties," Materials Chemistry and Physics, vol. 240, p. 122253, 2020.
[8] J. T. Cahill and O. A. Graeve, "Hexaborides: a review of structure, synthesis and processing," Journal of Materials Research and Technology, vol. 8, no. 6, pp. 6321-6335, 2019.
[9] G. Boissonnet, C. Chalk, J. R. Nicholls, G. Bonnet, and F. Pedraza, "Thermal Insulation of YSZ and Erbia-Doped Yttria-Stabilised Zirconia EB-PVD Thermal Barrier Coating Systems after CMAS Attack," Materials, vol. 13, no. 19, p. 4382, 2020.
[10] A. Kuzanyan, "Nanosensor for thermoelectric single-photon detector," Nano Studies, pp. 93-102, 2014.
[11] S. Gabani, K. Flachbart, K. Siemensmeyer, and T. Mori, "Magnetism and superconductivity of rare earth borides," Journal of Alloys and Compounds, vol. 821, p. 153201, 2020.
[12] A. Baranovskiy et al., "Electronic structure, bulk and magnetic properties of MB6 and MB12 borides," Journal of alloys and compounds, vol. 442, no. 1-2, pp. 228-230, 2007.
[13] L. Swanson and D. McNeely, "Work functions of the (001) face of the hexaborides of Ba, La, Ce and Sm," Surface Science, vol. 83, no. 1, pp. 11-28, 1979.
[14] P. Popov, V. Novikov, A. Sidorov, and E. Maksimenko, "Thermal conductivity of LaB 6 and SmB 6 in the range 6–300 K," Inorganic Materials, vol. 43, no. 11, pp. 1187-1191, 2007.
[15] K. Niihara, "The preparation and nonstoichiometry of samarium hexaboride," Bulletin of the Chemical Society of Japan, vol. 44, no. 4, pp. 963-967, 1971.
[16] R. W. MAR, "Conditions for Formation of ErB6," Journal of the American Ceramic Society, vol. 56, no. 5, pp. 275-278, 1973.
[17] Z. C. Gernhart et al., "Existence of erbium hexaboride nanowires," Journal of the American Ceramic Society, vol. 95, no. 12, pp. 3992-3996, 2012.
[18] P. Giannozzi et al., "Advanced capabilities for materials modelling with Quantum ESPRESSO," Journal of Physics: Condensed Matter, vol. 29, no. 46, p. 465901, 2017.
[19] A. Dal Corso, "Elastic constants of beryllium: a first-principles investigation," Journal of Physics: Condensed Matter, vol. 28, no. 7, p. 075401, 2016.