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:: year 9, Issue 2 (Journal of Acoustical Engineering Society of Iran 2022) ::
مجله علمی پژوهشی انجمن مهندسی صوتیات ایران 2022, 9(2): 1-8 Back to browse issues page
Investigation of the phononic and thermal properties of tungsten disulfide compound using density functional theory (Research Article)
N. Zhulayi Bakhoda, H. Salehi *
Abstract:   (1022 Views)
In this paper, the phononic and thermal properties of tungsten disulfide have been studied. The aim of this study was to investigate the phonon and thermal properties such as heat capacity and enthalpy. The calculations are performed within the framework of density functional theory by pseudo-potential methood and by Quantum Espresso computational package and their exchange-correlation function is of LDA and GGA type. From the study of thermal properties, we find that the drop in heat capacity at low temperatures is T3. At high temperatures, the heat capacity approaches (3NKB =71.673J / K.mol Dulong-Petit law). Also, the specific heat value and entropy of this compound at room temperature were 65.221 J / K.mol and 68.757 J / K.mol, respectively. In the phonon scattering diagram, 3 Acoustic branches and 15 optical branches were obtained. Also, the phonon scatter diagram and the density of phonon states were compared in terms of state matching. The results obtained are consistent with other available data.
Keywords: Tungsten disulfide, Density functional theory, Phonon modes, Heat capacity.
Full-Text [PDF 130 kb]   (379 Downloads)    
Type of Study: Research | Subject: Sonophysics
Received: 2021/02/28 | Accepted: 2021/08/19 | Published: 2022/03/1
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Zhulayi Bakhoda N, Salehi H. Investigation of the phononic and thermal properties of tungsten disulfide compound using density functional theory (Research Article). مجله علمی پژوهشی انجمن مهندسی صوتیات ایران 2022; 9 (2) :1-8
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year 9, Issue 2 (Journal of Acoustical Engineering Society of Iran 2022) Back to browse issues page
مجله علمی-پژوهشی انجمن علوم صوتی ایران Journal of Acoustical Society of Iran
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