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Title
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Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics
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Author
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Abstract
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| We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm - 1K - 1 and kappa y y = 42.38Wm - 1K - 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. |
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Language
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English
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Source (journal)
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Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
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Publication
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New York, N.Y.
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American Institute of Physics
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2021
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ISSN
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0021-8979
[print]
1089-7550
[online]
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DOI
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10.1063/5.0046823
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Volume/pages
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129
:15
(2021)
, 10 p.
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Article Reference
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155105
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ISI
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000641993600001
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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