Investigating the phase transition and properties of CaSiN2 under pressure based on first-principles calculations

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dc.contributor.authorMeethan, Weerachon
dc.contributor.authorKongnok, Thanundon
dc.contributor.authorFongkaew, Ittipon
dc.contributor.authorBootchanont, Atipong
dc.contributor.authorSaisopa, Thanit
dc.contributor.authorMeethan, Peeraya
dc.contributor.authorPhacheerak, Kanoknan
dc.contributor.authorSailuam, Wutthigrai
dc.date.accessioned2026-08-06T10:42:51Z
dc.date.available2026-08-06T10:42:51Z
dc.date.issued2023-12-01
dc.description.abstractIn this study, we apply first-principles calculations to examine the pressure-induced phase transformation of CaSiN<inf>2</inf> in a range of pressure of 0–100 GPa. Its pressure-induced transitions at 1.3 GPa, 15.3 GPa, and 55.8 GPa followed the order of α- CaSiN<inf>2</inf> → β- CaSiN<inf>2</inf> → α- CaSiN<inf>2</inf> → γ- CaSiN<inf>2</inf>, for α- CaSiN<inf>2</inf> → β- CaSiN<inf>2</inf>, β- CaSiN<inf>2</inf> → α- CaSiN<inf>2</inf>, and α- CaSiN<inf>2</inf> → γ- CaSiN<inf>2</inf>, respectively. The stability of the phases of CaSiN<inf>2</inf> was confirmed based on calculations of the Born criterion of elastic stability. Its behavior transitioned in the sequence of brittle (0–1.3 GPa) → ductile (1.3–55.8 GPa) → brittle (55.8–100 GPa). The structure of its projected orbital band reflected insulating behavior by CaSiN<inf>2</inf> under a range of pressure of 0–55.8 GPa with a direct band gap, which transformed into metallic behavior by the γ- CaSiN<inf>2</inf> phase under pressures higher than 55.8 GPa, due to a shift in energy to higher levels around the Γ point of the N p orbitals and Si p orbitals. The Si-N bonds in CaSiN<inf>2</inf> were found to be covalent, while ionic bonding dominated the Ca-Si and Ca-N bonds in the range of pressure of 0–100 GPa. We also investigate and discuss its mechanical properties, Vickers hardness (H<inf>v</inf>), average sound velocity v<inf>m,</inf> and Debye temperature (θ<inf>D</inf>).
dc.identifier.citationJournal of Physics and Chemistry of Solids, 183, 2023
dc.identifier.doi10.1016/j.jpcs.2023.111665
dc.identifier.issn00223697
dc.identifier.other2-s2.0-85172865689
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/14781
dc.sourceJournal of Physics and Chemistry of Solids
dc.subjectBand structure
dc.subjectCaSiN2
dc.subjectMechanical properties
dc.subjectPhase transition
dc.titleInvestigating the phase transition and properties of CaSiN2 under pressure based on first-principles calculations
dc.typeArticle

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