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Title: Precipitates of Cr at Σ3 <110> {112} GB in α-Fe

Precipitates of Cr at Σ3 <110> {112} GB in α-Fe have been studied using molecular dynamics with a two-band embedded atomic model potential. The accumulation and segregation of Cr atoms and the evolution of the GB depend on local Cr concentration and temperature. At the early stage, with the existence of vacancies, the strong attraction of Cr with the GB core provides a pathway for Cr atoms to quickly accumulate within the GB core. With the increase of Cr concentration, the size of Cr dilute precipitates increases dramatically. And the strong segregation of Cr at the GB is observed, when Cr concentration reach 20%. Also, the size of Cr precipitates increases with increasing the temperatures from 300 K to 1000 K. The accumulation and segregation of Cr atoms at the GB lead to significant deformation of the GB structure and the formation of GB steps, causing the displacement and broadening of the GB.
Authors:
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Publication Date:
OSTI Identifier:
1324915
Report Number(s):
PNNL-SA-101400
600305000
DOE Contract Number:
AC05-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: MRS Proceedings 2013, 1645
Publisher:
Materials Research Society, NEW YORK, New York, United States.
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Precipitates; Grain boundary; Iron alloys