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Author Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. url  doi
openurl 
  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.  
  Address  
  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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