Khanh Dang^1*, Sumit Suresh^2*, Avanish Mishra^3*, Ian Chesser^4*, Nithin Matthew^3*, Edward Kober^3*, Saryu Fensin^2*

1 Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

2 Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

3 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

4 X Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

* Corresponding authors emails: kqdang@lanl.gov, sumit.athikavilsuresh@wolfspeed.com, avanish@lanl.gov, ichesser@lanl.gov, mathewni@lanl.gov, emk@lanl.gov, saryuj@lanl.gov

DOI10.24435/materialscloud:sy-35 [version v3]

Publication date: Apr 28, 2025

How to cite this record

Khanh Dang, Sumit Suresh, Avanish Mishra, Ian Chesser, Nithin Matthew, Edward Kober, Saryu Fensin, Dislocation-grain boundary interaction dataset for FCC Cu, Materials Cloud Archive 2025.65 (2025), https://doi.org/10.24435/materialscloud:sy-35

Description

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic structures on the outcome of this interaction can accelerate new alloy design strategies that tailors materials’ microstructures. Previous studies have focused only on the subset of minimum-energy grain boundary structures. We present a comprehensive database of dislocation-grain boundary interaction for edge, screw, and 60o mixed dislocation with 587 < 110 > and < 112 > symmetric tilt grain boundary in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable ones. The dataset contains the outcomes for 5234 unique interactions with a particular dislocation type, grain boundary structure, and applied shear stress.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:e16d67a42ada7abd972c13fba8336097	1.4 KiB	Readme file explains the content of the zip database.
DisGB_data.zip MD5md5:650cd1254c0912b0380d24ac0f24897d	6.6 GiB	Data for dislocation-GB interaction in Cu

License

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External references

Keywords

Dislocation-Grain Boundary Interaction Material Science Grain boundary structure