Automated extraction of interfacial dislocations and disconnections from atomistic data

Deka, Nipal; Stukowski, Alexander; Sills, Ryan B.

doi:10.1016/j.actamat.2023.119096

Automated extraction of interfacial dislocations and disconnections from atomistic data

Journal Article · Wed Jun 21 04:00:00 EDT 2023 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2023.119096· OSTI ID:1992812

Deka, Nipal ^[1]; ^[2]; ^[3]

Rutgers Univ., Piscataway, NJ (United States); Rutgers University
OVITO GmbH, Darmstadt (Germany)
Rutgers Univ., Piscataway, NJ (United States)

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

View Accepted Manuscript (DOE)

Research Organization:: Rutgers Univ., Piscataway, NJ (United States)

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

Grant/Contract Number:: SC0022154

OSTI ID:: 1992812

Alternate ID(s):: OSTI ID: 1988700

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 256; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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