Imperial College London
Portrait Picture

Dr Jarvist Moore Frost

Faculty of Natural Sciences, Department of Chemistry

Royal Society URF (Lecturer)
 
 
 
//

Contact

 

jarvist.frost Website

 
 
//

Location

 

601FMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Butler:2016:10.1039/c5cs00841g,
author = {Butler, KT and Frost, JM and Skelton, JM and Svane, KL and Walsh, A},
doi = {10.1039/c5cs00841g},
journal = {Chemical Society Reviews},
pages = {6138--6146},
title = {Computational materials design of crystalline solids},
url = {http://dx.doi.org/10.1039/c5cs00841g},
volume = {45},
year = {2016}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Butler,KT
AU  - Frost,JM
AU  - Skelton,JM
AU  - Svane,KL
AU  - Walsh,A
DO  - 10.1039/c5cs00841g
EP  - 6146
PY  - 2016///
SN  - 1460-4744
SP  - 6138
TI  - Computational materials design of crystalline solids
T2  - Chemical Society Reviews
UR  - http://dx.doi.org/10.1039/c5cs00841g
UR  - http://hdl.handle.net/10044/1/41666
VL  - 45
ER  -
Download