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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 (down) 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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  Corporate Author Thesis
  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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