Computational materials design of crystalline solids

Keith T. Butler, Jarvist M. Frost, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh

Research output: Contribution to journalReview articlepeer-review

106 Scopus citations


The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.

Original languageEnglish
Pages (from-to)6138-6146
Number of pages9
JournalChemical Society Reviews
Issue number22
StatePublished - 21 Nov 2016

Bibliographical note

Publisher Copyright:
© 2016 The Royal Society of Chemistry.


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