Nanoindentation of tungsten : From interatomic potentials to dislocation plasticity mechanisms

dc.contributorAalto Universityen
dc.contributor.authorDomínguez-Gutiérrez, F. J.
dc.contributor.authorGrigorev, P.
dc.contributor.authorNaghdi, A.
dc.contributor.authorByggmästar, J.
dc.contributor.authorWei, G. Y.
dc.contributor.authorSwinburne, T. D.
dc.contributor.authorPapanikolaou, S.
dc.contributor.authorAlava, M. J.
dc.contributor.departmentNational Centre for Nuclear Research
dc.contributor.departmentAix-Marseille Université
dc.contributor.departmentUniversity of Helsinki
dc.contributor.departmentDepartment of Applied Physics
dc.descriptionFunding Information: We would like to thank M.-C. Marinica and J. Alcalá for inspiring conversations. We acknowledge support from the European Union Horizon 2020 research and innovation program under Grant Agreement No. 857470 and from the European Regional Development Fund via the Foundation for Polish Science International Research Agenda PLUS program Grant No. MAB PLUS/2018/8. We acknowledge the computational resources provided by the Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) University of Warsaw under computational allocation No. g91–1427. P.G. gratefully recognizes support from the Agence Nationale de Recherche, via the MeMoPAS Project No. ANR-19-CE46-0006-1 as well as access to the HPC resources of IDRIS under the allocations No. A0090910965 and No. A0120913455 attributed by GENCI. | openaire: EC/H2020/857470/EU//NOMATEN
dc.description.abstractIn this study, we employed molecular dynamics simulations, both traditional and machine learned, to emulate spherical nanoindentation experiments of crystalline W matrices at different temperatures and loading rates using different approaches, such as EAM, EAM with Ziegler, Biersack, and Littmark corrections, modified EAM, analytic bond-order approach, and a recently developed machine-learned tabulated Gaussian approximation potential (tabGAP) framework for describing the W-W interaction and plastic deformation mechanisms. Results showed similarities between the recorded load-displacement curves and dislocation densities, for different interatomic potentials and crystal orientations at low and room temperature. However, we observe concrete differences in the early stages of elastic-to-plastic deformation transition, revealing different mechanisms for dislocation nucleation and dynamics during loading, especially at higher temperatures. This is attributed to the particular features of orientation dependence incrystal plasticity mechanisms and, characteristically, the stacking fault and dislocation glide energies information in the interatomic potentials, with tabGAP being the one with the most well-trained results compared to density functional theory calculations and experimental data.en
dc.description.versionPeer revieweden
dc.identifier.citationDomínguez-Gutiérrez , F J , Grigorev , P , Naghdi , A , Byggmästar , J , Wei , G Y , Swinburne , T D , Papanikolaou , S & Alava , M J 2023 , ' Nanoindentation of tungsten : From interatomic potentials to dislocation plasticity mechanisms ' , Physical Review Materials , vol. 7 , no. 4 , 043603 , pp. 1-12 .
dc.identifier.otherPURE UUID: 3fc37a49-aa5c-4353-ac7c-082b2578eba6
dc.identifier.otherPURE ITEMURL:
dc.identifier.otherPURE LINK:
dc.identifier.otherPURE FILEURL:
dc.publisherAmerican Physical Society
dc.relation.ispartofseriesPhysical Review Materialsen
dc.relation.ispartofseriesVolume 7, issue 4en
dc.titleNanoindentation of tungsten : From interatomic potentials to dislocation plasticity mechanismsen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi