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Title: Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory

Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite phase transformation rates in steels. The atomistic mechanisms of their interaction with the interfaces are still largely unexplored. Using density functional theory, we determine the segregation energies between commonly used alloying elements and the Σ5 (013) tilt grain boundary in bcc iron. We find a strong solute-grain boundary interaction for Nb, Mo, and Ti that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundary, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk.
Authors:
;  [1] ;  [2]
  1. Centre for Metallurgical Process Engineering, The University of British Columbia, Vancouver, British Columbia V6T 1Z4 (Canada)
  2. Quantum Matter Institute, The University of British Columbia, Vancouver, British Columbia V6T 1Z4 (Canada)
Publication Date:
OSTI Identifier:
22277931
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AUSTENITE; BCC LATTICES; CARBON STEELS; DENSITY FUNCTIONAL METHOD; FERRITE; GRAIN BOUNDARIES; INTERFACES; IRON; MOLYBDENUM; NIOBIUM; PHASE TRANSFORMATIONS; RECRYSTALLIZATION; TITANIUM