Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals

Zhang, Yin; Ding, Kunqing; Stangebye, Sandra; Chen, Dengke; Kacher, Josh; Pierron, Olivier; Zhu, Ting

doi:10.1016/j.actamat.2022.118155

Title: Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals

Journal Article · 12 July 2022 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2022.118155 · OSTI ID:1976776

^[1]; Ding, Kunqing ^[2]; Stangebye, Sandra ^[2]; Chen, Dengke ^[2]; Kacher, Josh ^[2];

^[2];

^[2]

Georgia Institute of Technology, Atlanta, GA (United States); OSTI
Georgia Institute of Technology, Atlanta, GA (United States)

Dislocation nucleation plays a critical role in the plastic deformation of crystalline materials. However, it is challenging to predict the active mode and associated rate of dislocation nucleation under typical experimental loading conditions through molecular dynamics simulation due to timescale limitations. In this report we use the free-end nudged elastic band method to determine the activation energies and activation volumes of dislocation nucleation in four typical face-centered cubic metals of Au, Al, Cu and Ni. We focus on the representative processes of surface and grain boundary dislocation nucleation. The atomistically determined activation volumes of these dislocation nucleation processes are larger than 10b3 (with b being the Burgers vector length) under typical experimental loading conditions. These results are compared with experimentally measured activation volumes in ultrafine-grained and nanocrystalline metals, thereby providing mechanistic insight into their rate-controlling deformation mechanisms.

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Research Organization:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: SC0018960

OSTI ID:: 1976776

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 237; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
activation volume
dislocation nucleation
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Title: Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals

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References (42)

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