Investigation of the phononic and thermal properties of tungsten disulfide compound using density functional theory (Research Article)

Zhulayi Bakhoda, N.; Salehi, H.

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year 9, Issue 2 (Journal of Acoustical Engineering Society of Iran 2022) مجله علمی پژوهشی انجمن علوم صوتی ایران 2022, 9(2): 1-8 | Back to browse issues page

‎ 20.1001.1.23455748.1400.9.2.2.6

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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 علوم صوتی ایران 2022; 9 (2) :1-8
URL: http://joasi.ir/article-1-206-en.html

Investigation of the phononic and thermal properties of tungsten disulfide compound using density functional theory (Research Article)

N. Zhulayi Bakhoda

, H. Salehi ^*

Abstract: (1597 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 (3NK_B =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.

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Type of Study: Research | Subject: Sonophysics
Received: 2021/02/28 | Accepted: 2021/08/19 | Published: 2022/03/1

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