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The genomics approach to materials, heralded by increasingly accurate densityfunctional theory (DFT) calculations conducted on thousands of crystallinecompounds, has led to accelerated material discovery and property predictions.However, so far amorphous materials have been largely excluded from this asthese systems are notoriously difficult to simulate. Here we study amorphousTa$_2$O$_5$ thin films mixed with Al$_2$O$_3$, SiO$_2$, Sc$_2$O$_3$, TiO$_2$,ZnO, ZrO$_2$, Nb$_2$O$_5$ and HfO$_2$ to identify their crystalline structureupon post-deposition annealing in air both experimentally and with simulations.Using the Materials Project open database, phase diagrams based on DFTcalculations are constructed for the mixed oxide systems and the annealingprocess is evaluated via grand potential diagrams with varying oxygen chemicalpotential. Despite employing calculations based on crystalline bulk materials,the predictions agree well with the experimentally observed crystallized phasesof the amorphous films. Only in two cases the database leads to incorrectpredictions: in TiO$_2$-doped Ta$_2$O$_5$ because it does not contain a ternarycompound found experimentally, and in Sc$_2$O$_3$-doped Ta$_2$O$_5$ because DFToverestimates the formation enthalpy difference between Sc$_2$O$_3$ andTa$_2$O$_5$ and thus does not reproduce observed oxygen competition effects. Inthe absence of ternary phases, the dopant acts as an amorphizer agentincreasing the thermal stability of Ta$_2$O$_5$. These results show that DFTcalculations can be applied for the prediction of crystallized structures ofannealed amorphous materials. This could pave the way for accelerated\textit{in silico} material discovery and property predictions using thepowerful genomic approach for amorphous oxide coatings employed in a wide rangeof applications such as optical coatings, energy storage and electronicdevices.

Prediction of crystallized phases of amorphous Ta$_2$O$_5$-based mixed oxide thin films using density functional theory calculations