New algorithm predicts optimal materials among all possible compounds
Friday, May 15, 2020 - 06:50
in Physics & Chemistry
Skoltech researchers have offered a solution to the problem of searching for materials with required properties among all possible combinations of chemical elements. These combinations are virtually endless, and each has an infinite multitude of possible crystal structures; it is not feasible to test them all and choose the best option (for instance, the hardest compound) either in an experiment or in silico. The computational method developed by Skoltech professor Artem R. Oganov and his Ph.D. student Zahed Allahyari solves this major problem of theoretical materials science. Oganov and Allahyari presented their method in the MendS code (stands for Mendelevian Search) and tested it on superhard and magnetic materials.