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  Transferability of interatomic potentials for molybdenum and silicon

Lysogorskiy, Y., Hammerschmidt, T., Janßen, J., Neugebauer, J., & Drautz, R. (2019). Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27(2): 025007. doi:10.1088/1361-651X/aafd13.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-6EC4-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-6EC7-1
Genre: Journal Article

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 Creators:
Lysogorskiy, Yury1, Author              
Hammerschmidt, Thomas2, Author              
Janßen, Jan3, Author              
Neugebauer, Jörg4, Author              
Drautz, Ralf1, Author              
Affiliations:
1ICAMS, Materials Research Department, Ruhr-Universität Bochum, Universitätsstraße 90a, Bochum, Germany, ou_persistent22              
2ICAMS, Ruhr-Universität Bochum, Bochum, Germany, ou_persistent22              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Computation theory; Materials properties; Molybdenum; Silicon; Surface properties, Atomistic simulations; Computational materials science; interatomic pontentials; Interatomic potential; Limited information; transferability; Vacancy formation energies; Vibrational properties, Density functional theory
 Abstract: Interatomic potentials are widely used in computational materials science, in particular for simulations that are too computationally expensive for density functional theory (DFT). Most interatomic potentials have a limited application range and often there is very limited information available regarding their performance for specific simulations. We carried out high-throughput calculations for molybdenum and silicon with DFT and a number of interatomic potentials. We compare the DFT reference calculations and experimental data to the predictions of the interatomic potentials. We focus on a large number of basic materials properties, including the cohesive energy, atomic volume, elastic coefficients, vibrational properties, thermodynamic properties, surface energies and vacancy formation energies, which enables a detailed discussion of the performance of the different potentials. We further analyze correlations between properties as obtained from DFT calculations and how interatomic potentials reproduce these correlations, and suggest a general measure for quantifying the accuracy and transferability of an interatomic potential. From our analysis we do not establish a clearcut ranking of the potentials as each potential has its strengths and weaknesses. It is therefore essential to assess the properties of a potential carefully before application of the potential in a specific simulation. The data presented here will be useful for selecting a potential for simulations of Mo or Si. © 2019 IOP Publishing Ltd.

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Language(s): eng - English
 Dates: 2019-01-092019-01-24
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1088/1361-651X/aafd13
 Degree: -

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Title: Modelling and Simulation in Materials Science and Engineering
  Abbreviation : Modelling Simul. Mater. Sci. Eng.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: London : IOP Pub.
Pages: 42 Volume / Issue: 27 (2) Sequence Number: 025007 Start / End Page: - Identifier: ISSN: 0965-0393
CoNE: https://pure.mpg.de/cone/journals/resource/954925581155