Imperial College London
Alternate

ProfessorAnthonyKucernak

Faculty of Natural Sciences, Department of Chemistry

Professor of Physical Chemistry
 
 
 
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Contact

 

+44 (0)20 7594 5831anthony Website

 
 
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Location

 

G22BMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Symianakis:2017:10.1016/j.commatsci.2017.03.020,
author = {Symianakis, E and Kucernak, A},
doi = {10.1016/j.commatsci.2017.03.020},
journal = {Computational Materials Science},
pages = {185--193},
title = {Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt-Ni nanoparticles},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.03.020},
volume = {133},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Embedded Atom Method (EAM) potentials have been fitted for the atomistic simulation of small,  2–5 nm, binary, PtANi, nanoparticles completely from Density Functional Theory (DFT) total energy calculations.The overall quality of the DFT calculations and the final potential is obtained through the independentcalculation of an array of properties of the pure metals and the stable alloys, which arenormally used for the fitting of interatomic potentials. The ability of the fitted potentials to simulatenanostructures is evaluated by the reproduction of binary nanoslabs with thickness  1 nm, and nanoparticlesin the extreme case of the smallest icosahedrons possible, with diameter  0.6 nm. The usedapproach requires high quality of convergence but otherwise low cost DFT as it is based on static totalenergy calculations. It also provides objective criteria for the evaluation of the fitted potentials during fittingand has been implemented with the open source code GULP
AU  - Symianakis,E
AU  - Kucernak,A
DO  - 10.1016/j.commatsci.2017.03.020
EP  - 193
PY  - 2017///
SN  - 0927-0256
SP  - 185
TI  - Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt-Ni nanoparticles
T2  - Computational Materials Science
UR  - http://dx.doi.org/10.1016/j.commatsci.2017.03.020
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000399611200023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://hdl.handle.net/10044/1/49368
VL  - 133
ER  -
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