Dynamics of interaction between dislocations and point defects in bcc iron

Casillas-Trujillo, Luis; Ervin, Andrew S.; Xu, Liubin; Barashev, Alexander; Xu, Haixuan

doi:10.1103/physrevmaterials.2.103604

Title: Dynamics of interaction between dislocations and point defects in bcc iron

Journal Article · Mon Oct 29 00:00:00 UTC 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.2.103604 · OSTI ID:1544169

Casillas-Trujillo, Luis ^[1]; Ervin, Andrew S. ^[1]; Xu, Liubin ^[1]; Barashev, Alexander ^[2]; Xu, Haixuan ^[3]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States). Joint Institute for Advanced Materials
Univ. of Tennessee, Knoxville, TN (United States). Joint Institute for Advanced Materials, Knoxville, TN (United States)

The interaction between dislocations and point defects is crucial for many physical properties and phenomena in materials, such as strengthening mechanisms, dislocation bias and void swelling, creep, and impurity segregation around dislocations. Conventional dislocation-point defect interaction models use approximations based on elasticity theory and/or based on assumptions that transition states energies can be deduced from the binding energies of the defects. In this paper, we present the transport properties of point defects near dislocations based on the actual saddle-point configuration of vacancies and self-interstitial atoms as a function of position with respect to screw and edge dislocations in a model system (bcc iron) using the self-evolving atomistic kinetic Monte Carlo. Here, KMC simulations reveal defect dynamics near dislocations are highly anisotropic and correlated, particularly for dumbbells in the compressive field of the edge dislocation, which could result in zones near dislocation cores where dumbbells are less efficiently absorbed compared with vacancies. This study provides accurate saddle-point configurations and energies required to properly describe the dynamics of point defects around dislocations, allowing fundamental insights on the transport mechanisms which are essential for understanding microstructural evolution and mechanical properties of metallic materials.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE; USDOE Office of Nuclear Energy (NE), Nuclear Energy University Program (NEUP); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; NE0008271

OSTI ID:: 1544169

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 2; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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