Thermal Conductivity of Zirconium Diboride from Green-Kubo Equilibrium Simulations and the Impact of Point Defects

by Jude O. Ighere, Laura de Sousa Oliveira and P. Alex Greaney

Posted on 2021-06-19 DOWNLOAD PDF

Abstract

Transition metal diborides are considered choice materials for thermal applications for its high melting temperatures and shock resistance. ZrB2 and HfB2 are found to be advantageous. In here is presented molecular dynamic simulations performed to obtain thermal conductivity using the Green-Kubo method for various point defects (vacancy, interstitials, isotopic). Tersoff potentials are used for atomic interactions and thermal conductivity computed for defective and defect-free ZrB2. The thermal resistance correlation to number of defects were explored. The simulated structure with point defects is presented. Computed thermal conductivity values showed that interstitial defects are detrimental to thermal transport in ZrB2 unlike vacancies. The defect formation energies were also investigated. The computed results are comparable to available experimental data and are presented to further the knowledge on ZrB2 based materials.