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Volumn 82, Issue 2, 2010, Pages

Ab initio thermodynamic and elastic properties of A GaH4 hydrides ( A=Li, Na, K, Rb, and Cs)

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EID: 77956517818     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.024110     Document Type: Article
Times cited : (14)

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    • Reference contains speculative mention of a CsGa binary with the Fd 3̄ m NaTl-type structure. Our calculations indicate, however, that it is thermodynamically unfavorable with respect to its constituent elements (positive standard enthalpy of formation ΔH) as well as elastically and vibrationally unstable. Via a search for other candidates we identified an orthorhombic Cmca (No. 64) KTl-type CsGa structure that has a negative ΔH (and lowest of those investigated), is elastically stable, and whose phonon spectrum contains no anomalies. This structure is thermodynamically unstable, however, against decomposition to Cs metal and the known Cs8 Ga11 phase, which is consistent with the absence of a CsGa binary in the available Cs-Ga phase diagrams.
    • Reference contains speculative mention of a CsGa binary with the F d 3 ̄ m NaTl-type structure. Our calculations indicate, however, that it is thermodynamically unfavorable with respect to its constituent elements (positive standard enthalpy of formation Δ H) as well as elastically and vibrationally unstable. Via a search for other candidates we identified an orthorhombic C m c a (No. 64) KTl-type CsGa structure that has a negative Δ H (and lowest of those investigated), is elastically stable, and whose phonon spectrum contains no anomalies. This structure is thermodynamically unstable, however, against decomposition to Cs metal and the known Cs 8 Ga 11 phase, which is consistent with the absence of a CsGa binary in the available Cs-Ga phase diagrams.


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