Density-functional theory (DFT) provides an efficient way to screen potential trans-uranic  (TRU) waste forms. To this end, the Center for Hierarchical Waste form Materials (CHWM) has created a structural database using known parent structures to generate hypothetical TRU crystal structures. The calculated formation enthalpies for the candidates are then compared to those of competing reaction products, following the methodology of the Open Quantum Materials Database (OQMD).  The results provide relative stabilities that are used to speculate formation probability. Our calculations using this approach have led to the discovery of new  relatively stable structures, encouraging potential adoption across a wide span of applications.

A database approach to predicting trans uranic waste forms

ACS Fall 2021

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