Pressure Dependence of Structural and Elastic Properties of Na2O: First-Principles Calculations

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dc.contributor.authorPhacheerak, Kanoknan
dc.contributor.authorThanomngam, Pitiporn
dc.date.accessioned2026-08-06T10:35:47Z
dc.date.available2026-08-06T10:35:47Z
dc.date.issued2022-01-01
dc.description.abstractThe effect of high pressures, up to 40 GPa, on the structural and elastic properties of sodium oxide in cubic structure (c-Na<inf>2</inf>O) were investigated by first-principles calculations. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional was employed in the calculations. The calculated structural and elastic properties at zero pressure are consistent with the available results. The pressure dependence of structural and elastic properties was presented and discussed in detail. Under pressure, the elastic constants satisfy the Born criteria, indicating that c-Na<inf>2</inf>O is mechanically stable. Moreover, other elastic properties such as bulk modulus (B), shear modulus (G), and Young's modulus (E) under pressures were analyzed. Furthermore, the B/G values tend to increase with the increasing pressure, which means that pressure can improve the ductility of c-Na<inf>2</inf>O.
dc.identifier.citationIntegrated Ferroelectrics, 224(1), 256-263, 2022
dc.identifier.doi10.1080/10584587.2022.2035615
dc.identifier.issn10584587
dc.identifier.other2-s2.0-85128274516
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/12887
dc.sourceIntegrated Ferroelectrics
dc.subjectelastic properties
dc.subjectFirst-principles
dc.subjectNa2O
dc.subjectpressure
dc.subjectstructural properties
dc.titlePressure Dependence of Structural and Elastic Properties of Na2O: First-Principles Calculations
dc.typeArticle

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