Characterizing Property of States: Effect of Defects on the Coefficient of Thermal Expansion and the Specific Heat Capacity of ZrB2
Published: 1 January 2020
New Journal of Glass and Ceramics , Volume 10, pp 15-27; doi:10.4236/njgc.2020.102002
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.
Keywords: molecular dynamics / defects / thermal expansion / Specific Heat Capacity / Zirconium Diboride / ZrB2
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Click here to see the statistics on "New Journal of Glass and Ceramics" .