Perspective: Role of structure prediction in materials discovery and design

Abstract

Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structures of materials using first-principles electronic-structure methods. Structure searching has played an important part in unraveling structures of dense hydrogen and in identifying the record-high-temperature superconducting component in hydrogen sulfide at high pressures. We suggest that first-principles structure searching has already demonstrated its ability to determine structures of a wide range of materials and that it will play a central and increasing part in materials discovery and design.

Variational and diffusion quantum Monte Carlo calculations with the CASINO code

“…The structures were discovered using the "ab initio random structure searching" (AIRSS) method. 216,217 Phase II may be modeled by a structure of P2 1 /c symmetry. The first realistic structures for phase III of hydrogen were proposed by Pickard and Needs.…”

High-Pressure Reactivity of Kr and F2—Stabilization of Krypton in the +4 Oxidation State

“…Due to the large complexity of solid-state structures, proposing good high-pressure candidate crystal structures is challenging. In recent years, considerable effort was put into developing algorithms which enable effective structure search for a solid compound of given composition [46][47][48][49]. In this study, we performed crystal structure searches employing the USPEX (Universal Structure Predictor: Evolutionary Xtallography) evolutionary algorithm [50,51]-in all of them the only input information was the stoichiometry of the compound and the pressure at which the search was conducted (for more computational details see Materials and Methods).…”

Pressure-induced structural transformations and polymerization in ThC2

“…Understanding the structural information is essential to explore the physical properties of materials as the latter normally depend very sensitively on the former17. It is therefore crucial to determine the correct structures of materials.…”