Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt-Ni nanoparticles

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Title: Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt-Ni nanoparticles
Authors: Symianakis, E
Kucernak, A
Item Type: Journal Article
Abstract: 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 independent calculation of an array of properties of the pure metals and the stable alloys, which are normally used for the fitting of interatomic potentials. The ability of the fitted potentials to simulate nanostructures is evaluated by the reproduction of binary nanoslabs with thickness 1 nm, and nanoparticles in the extreme case of the smallest icosahedrons possible, with diameter 0.6 nm. The used approach requires high quality of convergence but otherwise low cost DFT as it is based on static total energy calculations. It also provides objective criteria for the evaluation of the fitted potentials during fitting and has been implemented with the open source code GULP
Issue Date: 26-Mar-2017
Date of Acceptance: 11-Mar-2017
URI: http://hdl.handle.net/10044/1/49368
DOI: https://dx.doi.org/10.1016/j.commatsci.2017.03.020
ISSN: 0927-0256
Publisher: Elsevier
Start Page: 185
End Page: 193
Journal / Book Title: Computational Materials Science
Volume: 133
Copyright Statement: © 2017 Elsevier B.V. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (E
Funder's Grant Number: EP/G06704X/1
EP/P024807/1
Keywords: Science & Technology
Technology
Materials Science, Multidisciplinary
Materials Science
Nanoparticles
Simulation
Fitting
EAM
DFT
Bimetallic
GENERALIZED GRADIENT APPROXIMATION
BRILLOUIN-ZONE INTEGRATIONS
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
EQUATION-OF-STATE
WAVE BASIS-SET
TRANSITION-METAL
SPECIAL POINTS
ALLOYS
SURFACES
0912 Materials Engineering
0204 Condensed Matter Physics
Materials
Publication Status: Published
Appears in Collections:Chemistry
Faculty of Natural Sciences



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