Elastic properties of A2Ti6O13 ( A = H, Li, Na, K and Rb): a computational study

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dc.contributor.authorSimalaotao, Kodchakorn
dc.contributor.authorThanasarnsurapong, Thanasee
dc.contributor.authorMaluangnont, Tosapol
dc.contributor.authorPhacheerak, Kanoknan
dc.contributor.authorBoonchun, Adisak
dc.date.accessioned2026-08-06T10:42:22Z
dc.date.available2026-08-06T10:42:22Z
dc.date.issued2023-09-21
dc.description.abstractThe elastic properties of the alkali hexatitanate family A <inf>2</inf>Ti<inf>6</inf>O<inf>13</inf> (A = H, Li, Na, K, and Rb) are investigated based on density functional theory within a generalized gradient approximation plus Hubbard U (GGA+U) approach. The results showed that all members of the family are wide-band semiconductors and the calculated lattice parameters are consistent with experimental values. In terms of mechanical stability, the results indicated that the alkali hexatitanates are highly incompressible to uniaxial stress, with the largest elastic constant C<inf>22</inf> reaching values as high as 265 GPa in K<inf>2</inf>Ti<inf>6</inf>O<inf>13</inf>. The obtained elastic constants, using the stress-strain method, were used to calculate bulk modulus, shear modulus, Young’s modulus, brittleness and ductility, elastic anisotropy, Vickers hardness, sound velocities, and the Debye temperature. It was found that the member of the family with the highest atomic number of the alkaline group, Rb<inf>2</inf>Ti<inf>6</inf>O<inf>13</inf>, had the highest values of bulk, shear, and Young’s modulus, as well as the lowest values of shear and compression anisotropy, and a high Vickers hardness.
dc.identifier.citationJournal of Physics D Applied Physics, 56(38), 2023
dc.identifier.doi10.1088/1361-6463/acd790
dc.identifier.issn00223727
dc.identifier.other2-s2.0-85163546678
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/14644
dc.sourceJournal of Physics D Applied Physics
dc.subjectalkali-metal hexatitanates
dc.subjectelastic properties
dc.subjectelectronic properties
dc.subjectfirst-principles calculations
dc.subjectVickers hardness
dc.titleElastic properties of A2Ti6O13 ( A = H, Li, Na, K and Rb): a computational study
dc.typeArticle

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