A Better Understanding of Metastability Gives New Directions for Next-Generation Substances

Now scientists at the Department of Energy’s Lawrence Berkeley National Laboratory have introduced a novel study according to which, the thermodynamic scale of metastability for almost 30,000 known substances. It paves the method for making and designing the next-generation substances to use in everything from semiconductors to pharmaceutical to steels.

“There is a great deal of possibility in the space of metastable substances, but when experimentalists visit the lab to create them, the procedure is very heuristic – it is trial and error method,” says Berkeley Lab scientist Wenhao Sun. “What we have performed in this study is to understand the metastable phases that have been so far made, so that we can better comprehend which metastable phases can be prepared.”

The study was done by a postdoctoral fellow member,Sun, who is also the head author with GerbrandCeder in Berkeley Lab’s Materials Sciences Division. The study involved a big-scale data mining of the substances project, which is similar to Google database of substances that utilizes supercomputers to estimate properties based on first principles – quantum – mechanical frameworks. The Materials Project, headed by Berkeley Lab scientist Kristin Persson, who is also a co-author of the study, has estimated properties of more than 67,000 known and expected substance with the aim of augmenting materials discovery and invention.

“Materials development and design is definitely a slow procedure but it now being excellently augmented by the fact that we can estimate properties of compounds before they are prepared,” says Ceder. “Although, we right now do not completely understand which all substances can be prepared and how, tracking the underlying thermodynamics is a vital first step.”

Previously, researchers had thermodynamic numbers for less than 1,000 metastable compounds. “It is extremely difficult to survey meta-stability over known substances as there is not much information out there in terms of calroimetry, which is estimating thermodynamic numbers,” says Sun.

Another great thing is that the metastable substances are available in range of forms, varying from minerals and metal alloys to salts, ceramics and more, creating an extensive survey difficult. “What we have performed is large-scale mining of data on nearly 30,000 identified substances to explicitly estimate the thermodynamic scale of metastability, as a function of an extensive sort of parameters, such as composition and chemistry that inorganic chemists as well as material researchers can employ to create intuition,” says Sun.

Conclusion

Based on such observations, the scientists went a step ahead to introduce a novel principle that they termed as ‘remnant metastability’ to explain which metastable substance can be synthesized and which cannot. “We are essentially introducing search criteria – to identify, which crystalline substances can be made,” says Sun.