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 article

23 Citations (Scopus)

Abstract

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
Volume45
Issue number22
DOIs
Publication statusPublished - 2016 Nov 21

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Crystalline materials
Fuel cells
Functional materials
Testing
Materials science
Global optimization
Nuclear reactors
Data mining
Learning systems
Thermal conductivity
Materials properties
Solar cells
Screening
Crystal structure
Throughput
Composite materials

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Butler, K. T., Frost, J. M., Skelton, J. M., Svane, K. L., & Walsh, A. (2016). Computational materials design of crystalline solids. Chemical Society Reviews, 45(22), 6138-6146. https://doi.org/10.1039/c5cs00841g
Butler, Keith T. ; Frost, Jarvist M. ; Skelton, Jonathan M. ; Svane, Katrine L. ; Walsh, Aron. / Computational materials design of crystalline solids. In: Chemical Society Reviews. 2016 ; Vol. 45, No. 22. pp. 6138-6146.
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Butler, KT, Frost, JM, Skelton, JM, Svane, KL & Walsh, A 2016, 'Computational materials design of crystalline solids', Chemical Society Reviews, vol. 45, no. 22, pp. 6138-6146. https://doi.org/10.1039/c5cs00841g

Computational materials design of crystalline solids. / Butler, Keith T.; Frost, Jarvist M.; Skelton, Jonathan M.; Svane, Katrine L.; Walsh, Aron.

In: Chemical Society Reviews, Vol. 45, No. 22, 21.11.2016, p. 6138-6146.

Research output: Contribution to journalReview article

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