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A grain boundary embrittlement genome for substitutional cubic alloys

Author(s)
Tuchinda, Nutth; Olson, Gregory B; Schuh, Christopher A
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Abstract
Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in materials science, open materials models and datasets can be used to overcome such challenges. Here, we use a universal interatomic potential to compute a grain boundary segregation and embrittlement genome for the Σ5[001](210) grain boundary for FCC and BCC binary alloys. The grain boundary database calculated here serves as a design tool for the embrittlement of high-angle grain boundaries for alloys across 30 base metals of Ag, Al, Au, Ba, Ca, Ce, Co, Cr, Cs, Cu, Fe (both BCC and FCC), Ir, K, Li, Mo, Na, Nb, Ni, Pb, Pd, Pt, Rb, Rh, Sr, Ta, Ti, V, W, Yb, and Zr with 75 solute elements for each.
Date issued
2025-04-29
URI
https://hdl.handle.net/1721.1/165737
Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Journal
Applied Physics Letters
Publisher
AIP Publishing
Citation
Nutth Tuchinda, Gregory B. Olson, Christopher A. Schuh; A grain boundary embrittlement genome for substitutional cubic alloys. Appl. Phys. Lett. 28 April 2025; 126 (17): 171602.
Version: Final published version
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