Nanoindentation of tungsten : From interatomic potentials to dislocation plasticity mechanisms

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Physical Review Materials, Volume 7, issue 4
In 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.
Funding 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
Domínguez-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 .