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

Journal Article · Tue Apr 18 00:00:00 EDT 2017 · Calphad

DOI:https://doi.org/10.1016/j.calphad.2017.04.002· OSTI ID:1352774

Yang, Y. ^[1]; Chen, S. -L. ^[2]

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1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2. CompuTherm LLC, Middleton, WI (United States)

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 Fe₃P-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,Fe₃P, P) associate model, but also by the good agreement between thermodynamic/kinetic modeling results and experimental data.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE; USDOE Office of Nuclear Energy (NE)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1352774
• Alternate ID(s): OSTI ID: 1397857
• Journal Information: Calphad, Journal Name: Calphad Journal Issue: C Vol. 57; ISSN 0364-5916
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS