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.
Highlights
IntroductionZirconium diboride (ZrB2) attracts much attention as it is used in various high temperature applications including nuclear reactors, turbine engines and leading-edge aircraft due to its unique thermal properties at extreme conditions
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
Zirconium diboride (ZrB2) attracts much attention as it is used in various high temperature applications including nuclear reactors, turbine engines and leading-edge aircraft due to its unique thermal properties at extreme conditions
Summary
Zirconium diboride (ZrB2) attracts much attention as it is used in various high temperature applications including nuclear reactors, turbine engines and leading-edge aircraft due to its unique thermal properties at extreme conditions. Defects such as surface oxides, metallic impurities and carbides are unavoidably created during processing stages or exist in nature These impurities, when present, result in microscopic structural changes, and redistribution in localized electron density. This induced variation in the mechanical reliability of the material creates phonon or electron (carrier) scattering differences evident in its thermal properties or processes. Band structures and density of states (DOS) were investigated and the defect commonalities to heat capacity and thermal expansion explored
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