Scientists can computationally predict all sorts of novel materials but, until now, had no way of knowing if it could actually be synthesized. Berkeley Lab researchers Muratahan Aykol, Shyam Dwaraknath, Wenhao Sun, and Kristin Persson have now found a chemically sensitive, rigorous thermodynamic limit to determine when a material can’t be made, a discovery which could greatly accelerate innovation in batteries, photovoltaics, and many other areas. Their study was published recently in Science Advances.
“Successful synthesis is a major bottleneck for realizing novel materials; hence, determining which novel functional materials are synthesizable or not is of vital importance,” said Dwaraknath. “This works establishes a maximum limit for metastability based on the energetics of amorphization and estimates it using high throughput density functional theory.”
Using the data and computational powers of the Materials Project, the researchers are essentially able to predict whether or not a crystal will fall apart, creating a “synthesizability skyline” that maps the most opportune chemistries for multi-structural exploration. “This could have huge implications for batteries, aircraft alloys, solar materials – anything that’s an inorganic materials problem,” Dwaraknath said.