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Title: Thermodynamic and kinetic modeling of grain boundary equilibrium segregation of P in α-Fe

Phosphorus is a primary contributor to interface fracture and embrittlement in steels because of its strong segregation tendency at grain boundaries (GBs). The lack of consistency in literature data imposes great difficulties in performing segregation modeling that is compatible with both the Langmuir-Mclean segregation theory and the thermodynamic description of the Bcc(Fe,P) phase. Our work carefully evaluated experimental data for phosphorus segregation at GBs in -Fe and provided a new formula for converting the auger electron spectroscopy (AES) peak height ratio to GBs. Furthermore, based on newly assessed literature data, this work proposes that the major driving force for phosphorus segregation is the formation of Fe 3P-type clusters at GBs, which is supported not only by the almost equivalent Gibbs energy of _Fe using the Bcc(Fe,P) substitutional model and the Bcc(Fe,Fe 3P, P) associate model, but also by the good agreement between thermodynamic/kinetic modeling results and experimental data.
Authors:
 [1] ;  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. CompuTherm LLC, Middleton, WI (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Calphad
Additional Journal Information:
Journal Volume: 57; Journal Issue: C; Journal ID: ISSN 0364-5916
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE
OSTI Identifier:
1352774
Alternate Identifier(s):
OSTI ID: 1397857