Imperial College London
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Professor Michael W. Finnis

Faculty of Engineering, Department of Materials

Chair in Materials Theory and Simulation
 
 
 
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Contact

 

+44 (0)20 7594 6812m.finnis Website

 
 
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Location

 

2.27BRoyal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Korbmacher:2019:10.1103/PhysRevB.100.104110,
author = {Korbmacher, D and Glensk, A and Duff, A and Finnis, MW and Grabowski, B and Neugebauer, J},
doi = {10.1103/PhysRevB.100.104110},
journal = {Physical Review B},
pages = {1--11},
title = {Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the beta to omega transformation in titanium},
url = {http://dx.doi.org/10.1103/PhysRevB.100.104110},
volume = {100},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We present an approach that enables an efficient and accurate study of dynamically unstable crystals over the full temperature range. The approach is based on an interatomic potential fitted to ab initio molecular dynamics energies for both the high- and low-temperature stable phases. We verify by comparison to explicit ab initio simulations that such a bespoke potential, for which we use here the functional form of the embedded atom method, provides accurate transformation temperatures and atomistic features of the transformation. The accuracy of the potential makes it an ideal tool to study the important impact of finite size and finite time effects. We apply our approach to the dynamically unstable β (bcc) titanium phase and study in detail the transformation to the low-temperature stable hexagonal ω phase. We find a large set of previously unreported linear-chain disordered (LCD) structures made up of three types of [111]β linear-chain defects that exhibit randomly disordered arrangements in the (111)β plane.
AU  - Korbmacher,D
AU  - Glensk,A
AU  - Duff,A
AU  - Finnis,MW
AU  - Grabowski,B
AU  - Neugebauer,J
DO  - 10.1103/PhysRevB.100.104110
EP  - 11
PY  - 2019///
SN  - 2469-9950
SP  - 1
TI  - Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the beta to omega transformation in titanium
T2  - Physical Review B
UR  - http://dx.doi.org/10.1103/PhysRevB.100.104110
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000485311800001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.104110
VL  - 100
ER  -
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