Influence of Temperature and Pressure on the Lattice Constant of SrTiO3 Perovskite by the Statistical Moment Method with Improved Interatomic Potential
Main Article Content
Abstract
Temperature and pressure dependence of lattice constants of a cubic Strontium Titanate (SrTiO3) has been investigated using the statistical moment method. The lattice constants at various temperatures is derived in closed analytic form by including the anharmonic effects of the lattice vibrations explicitly. The potential with the partial charge model and Morse function is used. The numerical lattice constants at high temperatures by the statistical moment method are in good and reasonable agreement with the other theories and the experimental data. Variations of the lattice parameter of SrTiO3 with the temperature are obtained at 1 atm, 8.2 GPa, and 15.2 GPa. Increasing of the lattice constants with increasing temperature is due to enhancing atomic anharmonic fluctuations in SrTiO3 lattice crystal at higher temperature. A decrease of the lattice constants with increasing pressure can be demonstrated by the reduction of atomic vibrations in SrTiO3 crystal lattice at higher pressures.
Keywords:
Strontium Titanate, Lattice constant, Pressure, Statistical moment method, Anhammonicity.
References
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[4] L. Cao, E. Sozontov, J. Zecenhagen, Cubic to Tetragonal Phase Transition of SrTiO3 under Epitaxial Stress: An X-ray Backscattering Study, Phys. Status Solidi Appl. Res., Vol. 181, 2000, pp. 387-404, https://doi.org/10.1002/1521-396X(200010)181:2<387::AID-PSSA387>3.0.CO;2-5.
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[8] R. J. Kennedy, P. A. Stampe, The Influence of Lattice Mismatch and Film Thickness on The Growth of TiO2 on LaAlO3 and SrTiO3 Substrates, J. Cryst. Growth, Vol. 252, 2003, pp. 333-342, https://doi.org/10.1016/S0022-0248(02)02514-9.
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Vol. 59, 1999, pp. 3827-3830, https://doi.org/10.1103/PhysRevB.59.3827.
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pp. 123-129, https://doi.org/10.1016/j.commatsci.2012.03.027.
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Vol. 55, 2016, pp. 8822-8826, https://doi.org/10.1021/acs.inorgchem.6b01313.
[20] G. Malavasi, M. C. Menziani, A. Pedone, U. Segre, Void Size Distribution in MD-Modelled Silica Glass Structures, J. Non. Cryst. Solids, Vol. 352, 2006, pp. 285-296, https://doi.org/10.1016/j.jnoncrysol.2005.11.022.
[21] A. Pedone, G. Malavasi, M. C. Menziani, A. N. Cormack, U. Segre, A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silicas-Based Glasses, J. Phys. Chem. B, Vol. 110, 2006,
pp. 11780-11795, https://doi.org/10.1021/jp0611018.
[22] V. A. Bakaev, W. A. Steele, On the Computer Simulation of A Hydrophobia Vitreous Silica Surface, J. Chem. Phys., Vol. 111, 1999, pp. 9803-9812, https://doi.org/10.1063/1.480317.
[23] V. T. T. Ha, V. V. Hung, P. T. M. Hanh, N. V. Tuyen, T. T. Hai, H. K. Hieu, Investigation of Thermodynamic and Mechanical Properties of AlyIn1−yP Alloys by Statistical Moment Method, Phys. B Condens. Matter, Vol. 532, 2018, pp. 76-79, https://doi.org/10.1016/j.physb.2017.06.017.
[24] V. V. Hung, K. M. Jindo, P. D. Tam, S. R. Nishitani, Calculation of Thermodynamic Quantities of Metals and Alloys by The Statistical Moment Method, J. Phase Equilibria, Vol. 22, 2001, pp. 400-405, https://doi.org/10.1361/105497101770332956.
[25] K. M. Jindo, V. V. Hung, P. E. A. Turchi, Application of Statistical Moment Method to Thermodynamic Properties and Phase Transformations of Metals and Alloys, Solid State Phenom., Vol. 138, 2008, pp. 209-240, https://doi.org/10.4028/www.scientific.net/SSP.138.209.
[26] V. V. Hung, J. Lee, K. M. Jindo, Investigation of Thermodynamic Properties of Cerium Dioxide by Statistical Moment Method, J. Phys. Chem. Solids, Vol. 67, 2006, pp. 682-689, https://doi.org/10.1016/j.jpcs.2005.09.100.
[27] N. Tang, V. V. Hung, Investigation of the Thermodynamic Properties of Anharmonic Crystals by the Momentum Method. I. General Results for Face‐Centred Cubic Crystals, Phys. Status Solidi, Vol. 149, 1988, pp. 511-519, https://doi.org/10.1002/pssb.2221490212.
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[29] P. Demontis, S. Spanu, and G. B. Suffritti, Application of The Wolf Method for The Evaluation of Coulombic Interactions to Complex Condensed Matter Systems: Aluminosilicates and Water, J. Chem. Phys., Vol. 114, 2001, pp. 7980–7988, doi: https://doi.org/10.1063/1.1364638.
[30] S. Piskunov, E. Heifets, R. I. Eglitis, and G. Borstel, Bulk Properties and Electronic Structure of SrTiO3, BaTiO3, PbTiO3 Perovskites: An Ab Initio HF/DFT Study, Comput. Mater. Sci., Vol. 29, 2004, pp. 165-178, https://doi.org/10.1016/j.commatsci.2003.08.036.
[31] P. J. Mohr, D. B. Newell, B. N. Taylor, CODATA Recommended Values of the Fundamental Physical Constants: 2014, Rev. Mod. Phys., Vol. 88, 2016, pp. 1-73, https://doi.org/10.1103/RevModPhys.88.035009.