Pressure-Induced Modulation of Electronic, Elastic, and Optical Traits in Hexagonal La₂O₃ for Advanced Solid-state Battery Cathode Frameworks
Main Article Content
Abstract
In this study, we systematically investigate the composition-dependent elastic, mechanical, and thermophysical properties of the hexagonal close-packed (HCP) structured rare-earth metal chalcogenide, lanthanum oxide La2O3, at a constant temperature of 300 K. Atomistic simulations were executed across a hydrostatic pressure range of 0–100 GPa using the well-established Lennard-Jones (L-J) interatomic potential model. This potential framework was utilized to compute the pressure-dependent limiting values of the Second-Order Elastic Constants (SOECs) and Third-Order Elastic Constants (TOECs). Leveraging these evaluated elastic coefficients, we determined the longitudinal and shear acoustic wave velocities, alongside the direction-dependent ultrasonic attenuation, for the constituent elements (La and O) within the La2O3 lattice matrix. Furthermore, key engineering metrics-including the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio-were calculated to evaluate the high-pressure mechanical stability and deformation behavior of hexagonal La2O3. Interestingly, the bulk modulus exhibits a consistent linear increase at ambient pressure corresponding to localized atomic variations. This monotonic enhancement correlates with minimized ultrasonic attenuation values, thereby confirming the heightened structural ductility and mechanical resilience of the compound under extreme environments.
Keywords:
Rare-earth metal chalcogenide, Elastic constants, Ultrasonic velocity, Ultrasonic attenuation.
References
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[31] O. Stamm, U. Latscha, P. Janecek, and A. Campana, Development of a Special Electrode for Continuous Subcutaneous Ph Measurement in the Infant Scalp, Am J Obstet Gynecol, Vol. 124, No. 2, 1976, pp. 193-195, https//doi.org/10.1016/s0002-9378(16)33297-5.
[32] R. T. Frankle, Nutrition Education in the Medical School Curriculum: A Proposal for Action: A Curriculum Design, Am J Clin Nutr, Vol. 29, No. 1, 1976, pp. 105-109, https//doi.org/10.1093/ajcn/29.1.105.
[33] A. R. Warwick, P. W. Ma, S. L. Dudarev, Point Defect Structures in Hexagonal Close Packed Metals and Across the Periodic Table, Phys. Rev. Materials, Vol. 9, No. 9, 2025, pp. 093605, https//doi.org/10.1103/qmfp-j51l.
[34] U. N. Wiesmann, S. DiDonato, N. N. Herschkowitz, Effect of Chloroquine on Cultured Fibroblasts: Release of Lysosomal Hydrolases and Inhibition of their Uptake, Biochem Biophys Res Commun, Vol. 66, No. 4, 1975,
pp. 1338-1343, https//doi.org/10.1016/0006-291x(75)90506-9.
[2] R. P. Durbin, Letter: Acid Secretion by Gastric Mucous Membrane, Am J Physiol, Vol. 229, No. 6, 1975, pp. 1726, https//doi.org/10.1152/ajplegacy.1975.229.6.1726.
[3] H. Libíková, J. Pogády, V. Wiedermann, S. Breier, Search for Herpetic Antibodies in the Cerebrospinal Fluid in Senile Dementia and Mental Retardation, Acta Virol, Vol. 19, No. 6, 1975, pp. 493-495.
[4] M. Paul, D. Epel, Formation of Fertilization Acid by Sea Urchin Eggs Does Not Require Specific Cations, Exp Cell Res, Vol. 94, No. 1, 1975, pp. 1-6, https//doi.org/10.1016/0014-4827(75)90524-8.
[5] R. J. Smith, R. G. Bryant, Metal Substitutions Incarbonic Anhydrase: A Halide Ion Probe Study, Biochem Biophys Res Commun, Vol. 66, No. 4, 1975, pp. 1281-1286, https//doi.org/10.1016/0006-291x(75)90498-2.
[6] G. J. Griffin, T. S. Hora, R. Baker, Soil Fungistasis: Elevation of the Exogenous Carbon and Nitrogen Requirements for Spore Germination by Fungistatic Volatiles in Soils, Can J Microbiol, Vol. 21, No. 10, 1975, pp. 1468-1475, https//doi.org/10.1139/m75-218.
[7] C. J. Chern, E. Beutler, Biochemical and Electrophoretic Studies of Erythrocyte Pyridoxine Kinase in White and Black Americans, Am J Hum Genet, Vol. 28, No. 1, 1976, pp. 9-17.
[8] R. D. Bland, T. L. Clarke, L. B. Harden, Rapid Infusion of Sodium Bicarbonate and Albumin Into High-risk Premature Infants Soon after Birth: a Controlled, Prospective Trial, Am J Obstet Gynecol, Vol. 124, No. 3, 1976, pp. 263-267, https//doi.org/10.1016/0002-9378(76)90154-x.
[9] R. G. F. Green, W. Silen, Mechanisms of Disposal of Acid and Alkali in Rabbit Duodenum, Am J Physiol,
Vol. 229, No. 6, 1975, pp. 1641-1648, https//doi.org/10.1152/ajplegacy.1975.229.6.1641.
[10] G. E. Dobretsov, I. G. Kharitonenkov, V. E. Mishiev, I. A. Vladimirov, Relation Between Fluorescence and Circular Dichroism of the Complex of the Fluorescence Probe 4-dimethylaminochalcone with Serum Albumin, Biofizika, Vol. 20, No. 4, 1975, pp. 581-585.
[11] A. L. Dresse, Modification of Nystagmus Through the Effect of Drugs, Pharmacodynamic Introduction, Acta Otorhinolaryngol Belg, Vol. 29, No. 1, 1975, pp. 105-112.
[12] P. K. Yadawa, D. Singh, D. K. Pandey, R. R. Yadav, Elastic and Acoustic Properties of Heavy Rare-Earth Metals, TOACOJ, Vol. 2, No. 1, 2009, pp. 61-67, https//doi.org/10.2174/1874837600902010061.
[13] A. K. Prajapati, S. Rai, P. K. Yadawa, Theoretical Investigations on Mechanical and Ultrasonic Characteristics of Gallium Nitride Semiconductor under High Pressure, Emergent Mater, Vol. 5, No. 6, 2022, pp. 1985-1993, https//doi.org/10.1007/s42247-022-00419-2.
[14] D. Singh, D. Pandey, P. Yadawa, Ultrasonic wave Propagation in Rare-earth Monochalcogenides, Open Physics, Vol. 7, No. 1, 2009, pp. 198-205, https//doi.org/10.2478/s11534-008-0130-1.
[15] C. Mielke et al., Nodeless Kagome Superconductivity in LaRu 3 Si 2, Phys. Rev. Materials, Vol. 5, No. 3, 2021, pp. 034803, https//doi.org/10.1103/PhysRevMaterials.5.034803.
[16] M. Hayashi, Y. Hirose, K. Yoshinaga, T. Danura, Seminar Program for Second Year Nursing Students, Kango Kyoiku, Vol. 19, No. 5, 1978, pp. 304-310.
[17] N. N. Aronson, A. Yannarell, Effects of Membrane Ribonuclease and 3’-nucleotidase on the Digestion of Polyuridylic Acid by Rat Liver Plasma Membrane, Biochim Biophys Acta, Vol. 413, No. 1, 1975, pp. 135-142, https//doi.org/10.1016/0005-2736(75)90064-4.
[18] U. N. Wiesmann, S. DiDonato, N. N. Herschkowitz, Effect of Chloroquine on Cultured Fibroblasts: Release oof Lysosomal Hydrolases and Inhibition of their Uptake, Biochem Biophys Res Commun, Vol. 66, No. 4, 1975,
pp. 1338-1343, https//doi.org/10.1016/0006-291x(75)90506-9.
[19] A. B. Makar, K. E. McMartin, M. Palese, T. R. Tephly, Formate Assay in Body Fluids: Application in Methanol Poisoning, Biochem Med, Vol. 13, No. 2, 1975, pp. 117-126, https//doi.org/10.1016/0006-2944(75)90147-7.
[20] V. I. Gontarev, Objectives of Public Health Economics, Zdravookhr Kirg, No. 4, 1975, pp. 47-50.
[21] D. Singh, D. Pandey, P. Yadawa, Ultrasonic Wave Propagation in Rare-earth Monochalcogenides, Open Physics, Vol. 7, No. 1, 2009, pp. 198-205, https//doi.org/10.2478/s11534-008-0130-1.
[22] L. Bao, Z. Kong, D. Qu, Y. Duan, Revealing the Elastic Properties and Anisotropies of Mg2X(X = Si, Ge and Sn) with Different Structures from a First-principles Calculation, Materials Today Communications, Vol. 24, 2020,
pp. 101337, https//doi.org/10.1016/j.mtcomm.2020.101337.
[23] A. Guechi, A. Merabet, M. Chegaar, A. Bouhemadou, N. Guechi, Pressure Effect on the Structural, Elastic, Electronic and Optical Properties of the Zintl Phase Kassn, First Principles Study, Journal of Alloys and Compounds, Vol. 623, 2015, pp. 219-228, https//doi.org/10.1016/j.jallcom.2014.10.114.
[24] S. P. Singh, G. Singh, A. K. Verma, P. K. Yadawa, R. R. Yadav, Ultrasonic Wave Propagation in Thermoelectric $$\hbox {ZrX}_{2 }\,(\hbox {X} = \hbox {S}, \hbox {Se})$$ Compounds, Pramana - J Phys, Vol. 93, No. 5, 2019, pp. 83, https//doi.org/10.1007/s12043-019-1846-8.
[25] I. Oral and M. Ekrem, Measurement of the Elastic Properties of Epoxy Resin/Polyvinyl Alcohol Nanocomposites by Ultrasonic Wave Velocities, Express Polym. Lett., Vol. 16, No. 6, 2022, pp. 591-606, https//doi.org/10.3144/expresspolymlett.2022.44.
[26] R. T. Frankle, Nutrition Education in the Medical School Curriculum: A Proposal for Action: A Curriculum Design, Am J Clin Nutr, Vol. 29, No. 1, 1976, pp. 105-109, https//doi.org/10.1093/ajcn/29.1.105.
[27] A. B. Makar, K. E. McMartin, M. Palese, T. R. Tephly, Formate Assay in Body Fluids: Application in Methanol Poisoning, Biochem Med, Vol. 13, No. 2, 1975, pp. 117-126, https//doi.org/10.1016/0006-2944(75)90147-7.
[28] W. A. Hendrickson, K. B. Ward, Atomic Models for the Polypeptide Backbones of Myohemerythrin and Hemerythrin, Biochem Biophys Res Commun, Vol. 66, No. 4, 1975, pp. 1349-1356, https//doi.org/10.1016/0006-291x(75)90508-2.
[29] P. K. Yadawa, D. Singh, D. K. Pandey, R. R. Yadav, Elastic and Acoustic Properties of Heavy Rare-Earth Metals, TOACOJ, Vol. 2, No. 1, 2009, pp. 61-67, https//doi.org/10.2174/1874837600902010061.
[30] R. P. Durbin, Letter: Acid Secretion by Gastric Mucous Membrane, Am J Physiol, Vol. 229, No. 6, 1975, pp. 1726, https//doi.org/10.1152/ajplegacy.1975.229.6.1726.
[31] O. Stamm, U. Latscha, P. Janecek, and A. Campana, Development of a Special Electrode for Continuous Subcutaneous Ph Measurement in the Infant Scalp, Am J Obstet Gynecol, Vol. 124, No. 2, 1976, pp. 193-195, https//doi.org/10.1016/s0002-9378(16)33297-5.
[32] R. T. Frankle, Nutrition Education in the Medical School Curriculum: A Proposal for Action: A Curriculum Design, Am J Clin Nutr, Vol. 29, No. 1, 1976, pp. 105-109, https//doi.org/10.1093/ajcn/29.1.105.
[33] A. R. Warwick, P. W. Ma, S. L. Dudarev, Point Defect Structures in Hexagonal Close Packed Metals and Across the Periodic Table, Phys. Rev. Materials, Vol. 9, No. 9, 2025, pp. 093605, https//doi.org/10.1103/qmfp-j51l.
[34] U. N. Wiesmann, S. DiDonato, N. N. Herschkowitz, Effect of Chloroquine on Cultured Fibroblasts: Release of Lysosomal Hydrolases and Inhibition of their Uptake, Biochem Biophys Res Commun, Vol. 66, No. 4, 1975,
pp. 1338-1343, https//doi.org/10.1016/0006-291x(75)90506-9.