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Paxton, A.W., Ozdemir, T., Savkliyildiz, I., Bicer, H., Akdogan, K., Whalen, T., Zhong, Z. and Tsakalakos, T. (2016) Anisotrpic Thermal Expansion of Zirconium Diboride: An Energy-Dispersive X-Ray Diffraction Study. Journal of Ceramics, 2016, Article ID: 8346563.

has been cited by the following article:

• TITLE: Characterizing Property of States: Effect of Defects on the Coefficient of Thermal Expansion and the Specific Heat Capacity of ZrB2

  AUTHORS: Jude O. Ighere, P. Alex Greaney

  KEYWORDS: Zirconium Diboride, ZrB2, Thermal Expansion, Defects, Molecular Dynamics, Specific Heat Capacity

  JOURNAL NAME: New Journal of Glass and Ceramics, Vol.10 No.2, March 27, 2020

  ABSTRACT: Thermal storage potential and thermal expansion are characteristic properties for extreme applications. ZrB2 is a candidate for advanced applications in aircraft and fusion reactors. This article presents density functional theory calculations of its states, microstructure and quasi-harmonic levels calculations of thermophysical properties. Band structure highlighted dynamical instability with metallic impurities in ZrB2 structure based on frequency modes. The observed projected density of states (PDOS) appropriate 4d orbital of Zr dominated at low frequency both in perfect crystal in the presence or absence of covalent impurities while B 2s and 2p orbitals dominate higher frequency states. Temperature dependency and anisotropy of coefficient of thermal expansion (CTE) were evaluated with various impurities. Various thermodynamic properties like entropy and free energy were explored for degrees of freedom resulting from internal energy changes in the material. Computed results for heat capacity and CTE were compared to available numerical and experimental data.