Atomistic survey of grain boundary-dislocation interactions in FCC nickel

Adams, Devin W.; Fullwood, David T.; Wagoner, Robert H.; Homer, Eric R.

doi:10.1016/j.commatsci.2019.04.007

Atomistic survey of grain boundary-dislocation interactions in FCC nickel

Journal Article · Mon Apr 15 00:00:00 EDT 2019 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2019.04.007· OSTI ID:1611892

Adams, Devin W. ^[1]; Fullwood, David T. ^[2]; Wagoner, Robert H. ^[3]; Homer, Eric R. ^[2]

Brigham Young Univ., Provo, UT (United States); Brigham Young University
Brigham Young Univ., Provo, UT (United States)
The Ohio State Univ., Columbus, OH (United States)

It is well known that grain boundaries (GBs) have a strong influence on mechanical properties of polycrystalline materials. Not as well-known is how different GBs interact with dislocations to influence dislocation movement. This work presents a molecular dynamics study of 33 different FCC Ni bicrystals, each subjected to four different loading conditions to induce incident dislocation-GB interactions in 132 unique configurations. The resulting simulations produce 189 dislocation-GB interactions. Each interaction is analyzed to determine properties that affect the likelihood of transmission, reflection, or absorption of the dislocation at the GB of interest. The results confirm the ability to predict the slip system of a transmitted dislocation using common geometric criteria. Furthermore, machine learning reveals that geometric properties, such as the minimum residual Burgers vector (RBV) and the disorientation angle between the two grains, are strong indicators of whether or not a dislocation will transmit through a GB.

View Accepted Manuscript (DOE)

Research Organization:: Brigham Young Univ., Provo, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012587

OSTI ID:: 1611892

Alternate ID(s):: OSTI ID: 1529028

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 164; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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dislocations
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