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

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

中国物理B ›› 2016, Vol. 25 ›› Issue (10): 103102-103102.doi: 10.1088/1674-1056/25/10/103102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

M A Ali, M T Nasir, M R Khatun, A K M A Islam, S H Naqib

1 Department of Physics, Chittagong University of Engineering and Technology, Chittagong-4349, Bangladesh;
2 Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh;
3 International Islamic University Chittagong, 154/A College Road, Chittagong, Bangladesh;
4 Department of Arts & Sciences, Bangladesh Army University of Science and Technology, Saidpur-5310, Nilphamari, Bangladesh

收稿日期:2016-04-21 修回日期:2016-05-31 出版日期:2016-10-05 发布日期:2016-10-05
通讯作者: S H Naqib E-mail:salehnaqib@yahoo.com

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

M A Ali¹, M T Nasir⁴, M R Khatun², A K M A Islam³, S H Naqib²

1 Department of Physics, Chittagong University of Engineering and Technology, Chittagong-4349, Bangladesh;
2 Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh;
3 International Islamic University Chittagong, 154/A College Road, Chittagong, Bangladesh;
4 Department of Arts & Sciences, Bangladesh Army University of Science and Technology, Saidpur-5310, Nilphamari, Bangladesh

Received:2016-04-21 Revised:2016-05-31 Online:2016-10-05 Published:2016-10-05
Contact: S H Naqib E-mail:salehnaqib@yahoo.com

摘要/Abstract

摘要： 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.

关键词: MAX compound, phonon dispersion, thermodynamical properties, optical properties

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.

Key words: MAX compound, phonon dispersion, thermodynamical properties, optical properties

中图分类号: (Ab initio calculations)

31.15.A-

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))

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[J]. 中国物理B, 2016, 25(10): 103102-103102.

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[J]. Chin. Phys. B, 2016, 25(10): 103102-103102.

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

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

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