An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound

doi:10.1088/1674-1056/25/10/103102

Abstract The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc₂AlC are calculated using density functional theory (DFT). The structural properties of Sc₂AlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (C_v) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.

Keywords: MAX compound phonon dispersion thermodynamical properties optical properties

Received: 21 April 2016
Revised: 31 May 2016
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	65.40.-b	(Thermal properties of crystalline solids)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Corresponding Authors: S H Naqib
E-mail: salehnaqib@yahoo.com

Cite this article:

M A Ali, M T Nasir, M R Khatun, A K M A Islam, S H Naqib An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc₂AlC MAX compound 2016 Chin. Phys. B 25 103102

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An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc₂AlC MAX compound

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