Imperial College London
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ProfessorAronWalsh

Faculty of Engineering, Department of Materials

Chair in Materials Design
 
 
 
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Contact

 

+44 (0)20 7594 1178a.walsh Website

 
 
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Location

 

2.10Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Rahim:2020:10.1039/d0sc02995e,
author = {Rahim, W and Skelton, JM and Savory, CN and Evans, IR and Evans, JSO and Walsh, A and Scanlon, DO},
doi = {10.1039/d0sc02995e},
journal = {Chemical Science},
pages = {7904--7909},
title = {Polymorph exploration of bismuth stannate using first-principles phonon mode mapping},
url = {http://dx.doi.org/10.1039/d0sc02995e},
volume = {11},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Accurately modelling polymorphism in crystalline solids remains a key challenge in computational chemistry. In this work, we apply a theoretically-rigorous phonon mode-mapping approach to understand the polymorphism in the ternary metal oxide Bi2Sn2O7. Starting from the high-temperature cubic pyrochlore aristotype, we systematically explore the structural potential-energy surface and recover the two known low-temperature phases alongside three new metastable phases, together with the transition pathways connecting them. This first-principles lattice-dynamics method is completely general and provides a practical means to identify and characterise the stable polymorphs and phase transitions in materials with complex crystal structures.
AU  - Rahim,W
AU  - Skelton,JM
AU  - Savory,CN
AU  - Evans,IR
AU  - Evans,JSO
AU  - Walsh,A
AU  - Scanlon,DO
DO  - 10.1039/d0sc02995e
EP  - 7909
PY  - 2020///
SN  - 2041-6520
SP  - 7904
TI  - Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
T2  - Chemical Science
UR  - http://dx.doi.org/10.1039/d0sc02995e
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000555801800015&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://pubs.rsc.org/en/content/articlelanding/2020/SC/D0SC02995E#!divAbstract
UR  - http://hdl.handle.net/10044/1/83727
VL  - 11
ER  -
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