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| Author | Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. | ||||
| Title | Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics | Type | A1 Journal article | ||
Year  |
2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 129 | Issue | 15 | Pages | 155105 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | 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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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000641993600001 | Publication Date | 2021-04-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:178234 | Serial | 8112 | ||
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