Universal function for grain boundary energies in bcc metals
Journal article
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Publication Details
Author list: Chirayutthanasak O.; Sarochawikasit R.; Khongpia S.; Okita T.; Dangtip S.; Rohrer G.S.; Ratanaphan S.
Publication year: 2024
Volume number: 240
Issue number: -
Start page: 115821
End page: 115827
Number of pages: 7
Languages: English-Great Britain (EN-GB)
Abstract
Constructing microstructure-property-processing relationships in polycrystalline metals remains a challenge mainly due to the lack of quantitative relations between grain boundary (GB) energies and populations as well as the macroscopic properties associated with the processing dependent microstructure. Here, we present a universal function for computing the energies of arbitrary GBs in body-centered cubic (bcc) metals. The effectiveness of the universal function in describing the variations of the GB energies is demonstrated by consistency between the output of the function and the energies of ∼ 2,500 GBs simulated by the embedded atom method. Large-scale comparisons between the interpolated energies and measured GB populations in W, Fe and ferritic steel reveal that the population distributions are governed by local energy minima located at the Σ1, Σ3, Σ9, Σ11, and Σ33a misorientations, representing a major step forward for the grain boundary engineering (GBE) of bcc metals. © 2023 Acta Materialia Inc.
Keywords
Grain boundary energy, Misorientation, Structure
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