So a new paper is out which is work I started at the University of Sheffield and was completed by my colleague Stavrina. It addresses the problem of materials discovery, and in particular the discovery of materials that are hazardous.
Nuclear waste can be immobilised, made safe, in materials that don't degrade either due to the environment, but also due to the radioactive decay of nuclear isotopes. A particular material type is zirconolites, which when used to create a solid solution with nuclear material, forms what is known as SYNROC, a naturally occurring mineral and the dominant actinide bearing phase ceramic wasteform.
What makes these structures resist decay is that the materials are high in entropy - the dopant nuclear radioisotopes are randomly dispersed in the material, and randomness helps a material resist the formation of cracks, or inflating in size.
However, discovering the right mixing ratio for the solid solution is not something that can be done routinely in the lab - it's too dangerous. But with computers we can rapidly screen potential candidate compositions and uses those to guide synthesis. You can read more here. A high throughput computational investigation of the solid solution mechanisms of actinides and lanthanides in zirconolite - RSC Advances (RSC Publishing)
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