Density Functional Theory (DFT) simulations of porous tantalum pentoxide

Abstract

Density Functional Theory (DFT) based molecular dynamics has been established as a method capable of yielding high fidelity results for many materials at a wide range of pressures and temperatures and has recently been applied to complex polymers such as polyethylene, compounds such as ethane or CO2, and oxides such as MgO. We use this method to obtain a Grïneisen Γ and thereby build a Mie-Grüneisen equation of state (EOS) and a Rice-Walsh EOS for tantalum pentoxide (Ta2O5 or tantala) and compare to experimental data. The experimental data have initial densities (ρ00) of approximately 1.13, 3, and 7.4 g/cm 3 reduced from a crystalline of 8.36 g/cm3. We found that r becomes constant at higher temperatures and pressure, but is a function of both density and temperature at lower densities and temperatures. Finally, the Mie-Gruneisen EOS is adequate for modeling the slightly distended Hugoniot with an initial density of 7.4 g/cm3 however it is inadequate for the more porous Hugoniot, while the Rice-Walsh EOS combined with a P-λ crush model approximates the experimental data quite well. © Published under licence by IOP Publishing Ltd.