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Investigation of Spinodal Decomposition in Fe-Cr Alloys: CALPHAD Modeling and Phase Field Simulation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Physical Metallurgy.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Physical Metallurgy.ORCID iD: 0000-0002-4521-6089
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0001-5031-919X
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2011 (English)In: Solid State Phenomena, ISSN 1012-0394, E-ISSN 1662-9779, Vol. 172-174, 1060-1065 p.Article in journal (Refereed) Published
Abstract [en]

This work is dedicated to simulate the spinodal decomposition of Fe-Cr bcc (body centered cubic) alloys using the phase field method coupled with CALPHAD modeling. Thermodynamic descriptions have been revised after a comprehensive review of information on the Fe-Cr system. The present work demonstrates that it is impossible to reconcile the ab initio enthalpy of mixing at the ground state with the experimental one at 1529 K using the state-of-the-art CALPHAD models.

While the phase field simulation results show typical microstructure of spinodal decomposition, large differences have been found on kinetics among experimental results and simulations using different thermodynamic inputs. It was found that magnetism plays a key role on the description of Gibbs energy and mobility which are the inputs to phase field simulation. This work calls for an accurate determination of the atomic mobility data at low temperatures.

Place, publisher, year, edition, pages
Switzerland: Trans Tech Publications , 2011. Vol. 172-174, 1060-1065 p.
Keyword [en]
magnetic transition, ab initio, enthalpy of mixing, atomic mobility, Cahn-Hilliard equation
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-49606DOI: 10.4028/www.scientific.net/SSP.172-174.1060ISI: 000303359700164Scopus ID: 2-s2.0-79960921235OAI: oai:DiVA.org:kth-49606DiVA: diva2:459877
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Hero-m
Note

QC 20111208

Available from: 2011-12-08 Created: 2011-11-28 Last updated: 2017-12-08Bibliographically approved
In thesis
1. Thermodynamic and Kinetic Investigation of the Fe-Cr-Ni System Driven by Engineering Applications
Open this publication in new window or tab >>Thermodynamic and Kinetic Investigation of the Fe-Cr-Ni System Driven by Engineering Applications
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This work is a thermodynamic and kinetic study of the Fe-Cr-Ni system as the core of stainless steels. The Fe-Cr, Fe-Ni and Cr-Ni systems were studied intensively using both computational and experimental techniques, including CALPHAD (CALculation of PHAse Diagrams), phase field simulation, ab initio modeling, calorimetry, and atom probe tomography. The purpose of this thesis is to reveal the complexity of the phase transformations in the Fe-Cr-Ni system via the integrated techniques. Due to the importance of the binary Fe-Cr system, it was fully reassessed using the CALPHAD technique by incorporating an updated description of the lattice stability for Fe down to zero kelvin. The improved thermodynamic description was later adopted in a phase field simulation for studying the spinodal decomposition in a series of Fe-Cr binary alloys. Using atom probe tomography and phase field simulation, a new approach to analyze the composition amplitude of the spinodal decomposition was proposed by constructing an amplitude density spectrum. The magnetic phase diagram of the Fe-Ni system was reconstructed according to the results from both ab initio calculations and reported experiments. Based on the Inden-Hillert-Jarl magnetic model, the thermodynamic reassessment of the Fe-Ni system demonstrated the importance of magnetism in thermodynamic and kinetic investigations. Following this, the current magnetic model adopted in the CALPHAD community was further improved. Case studies were performed showing the advantages of the improved magnetic model. Additionally, the phase equilibria of the Fe-Cr-Ni ternary were discussed briefly showing the need of thermodynamic and kinetic studies at low temperatures. The “low temperature CALPHAD” concept was proposed and elucidated in this work showing the importance of low temperature thermodynamics and kinetics for designing the new generation of stainless steels.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2012. v, 63 p.
Keyword
phase transformation, magnetism, spinodal decomposition, stainless steel, low temperature CALPHAD, phase field, ab initio, atom probe tomography, calorimetry
National Category
Metallurgy and Metallic Materials
Research subject
SRA - E-Science (SeRC); SRA - Energy
Identifiers
urn:nbn:se:kth:diva-96707 (URN)978-91-7501-394-7 (ISBN)
Public defence
2012-08-28, sal B2, Brinellvägen 23, MSE, KTH, Stockholm, 10:00 (English)
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Supervisors
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Hero-m
Funder
StandUpSwedish e‐Science Research Center
Note

QC 20120612

Available from: 2012-06-12 Created: 2012-06-10 Last updated: 2013-04-18Bibliographically approved

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Publisher's full textScopushttp://www.scientific.net/SSP.172-174.1060

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Selleby, MalinOdqvist, Joakim

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