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Prediction of Kirkendall shift and porosity in binary and ternary diffusion couples
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0001-8797-4585
2004 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 52, no 15, 4695-4703 p.Article in journal (Refereed) Published
Abstract [en]

Computer simulations are applied to simulate the Kirkendall shift and porosity in binary and ternary alloys. Three different computational methods, based on different assumptions, are used together with assessed thermodynamic and kinetic data. The simulation results show good agreement compared with experimental data.

Place, publisher, year, edition, pages
2004. Vol. 52, no 15, 4695-4703 p.
Keyword [en]
Diffusion, Kinetics, Kirkendall effect, Modelling, Simulation, Concentration (process), Crystal lattices, Diffusion, Heat treatment, Porosity, Reaction kinetics, Ternary systems, Thermodynamics
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-12690DOI: 10.1016/j.actamat.2004.06.039ISI: 000223793900028Scopus ID: 2-s2.0-4043050123OAI: oai:DiVA.org:kth-12690DiVA: diva2:318075
Note
QC 20100506 QC 20110916Available from: 2010-05-06 Created: 2010-05-06 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Internal oxidation processing: New alloys and new simulation techniques
Open this publication in new window or tab >>Internal oxidation processing: New alloys and new simulation techniques
2004 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

Nitriding and oxidising treatments of alloys for toolingpurposes have been investigated both experimentally andtheoretically. Specimens prepared by a combination of differentprocessing steps are investigated by light-optical, scanningand transmission electron microscopy and hardness measurments.The bounds of carbon and nitrogen concentration profiles duringnitriding are obtained from simulations using the DICTRA code.As a result, a new processing route to produce oxide-dispersediron-base alloys with large volume fraction of carbides issuggested.

On the theoretical side the methods based on the random walktechnique have been investigated and developed further. The newmethods have been applied to study a vide range of phenomenae.g. internal oxidation, diffusion in inhomogeneous media,phase transformations and formation of porosity due to theKirkendall effect in welded joints. Probability distributionsare introduced to replace random number generators in order toincrease computational efficiency. A general method to simulatediffusional phase transformations in multicomponent systems isdeveloped and applied to ternary alloys.

 

Place, publisher, year, edition, pages
Stockholm: KTH, 2004. x, 33 p.
Keyword
Internal oxidation, nitriding, diffusion, simulation, random walk
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-3715 (URN)91-7283-706-3 (ISBN)
Public defence
2004-03-19, 00:00 (English)
Note
QC 20100506Available from: 2004-03-08 Created: 2004-03-08 Last updated: 2010-05-06Bibliographically approved
2. Simulation of diffusional processes in alloys: techniques and applications
Open this publication in new window or tab >>Simulation of diffusional processes in alloys: techniques and applications
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis concerns computer simulation of diffusional processes in alloys. The main focus is on the development of simulation techniques for diffusion in single-phase domains, but also diffusion controlled phase-transformations and interfacial processes are discussed.

Different one-dimensional simulation techniques for studying the Kirkendall effect are developed and analyzed. Comparisons with experimentally observed marker migration show good agreement for small shifts and comparisons with observed Kirkendall porosity show reasonable agreement under the assumption that a certain supersaturation is needed before the vacancies coalesce into pores.

A convenient approach in simulations of kinetics is to use thermodynamic software, e.g. Thermo-Calc, to calculate thermodynamic quantities, e.g. chemical potentials, required in the simulation. The main drawback with such an approach is that it will generate a large amount of additional computational work. To overcome this problem a method that decreases the amount of computational work has been developed. The new method is based on artificial neural networks (ANN). By training the ANN to estimate thermodynamic quantities a significant increase in computational speed was obtained.

By calculating the dissipation of available driving force due to diffusion inside migrating interfaces an approach for including the effect of solute drag in computer simulations of grain growth and phase transformations has been developed. The new method is based on an effective interfacial mobility and simulations of grain growth have been performed in binary and ternary systems using experimentally assessed model parameters.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. vii, 39 p.
Keyword
Diffusion, Kirkendall effect, Phase transformations, Random walk, Solute drag, Interfacial mobility
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-399 (URN)91-7178-116-1 (ISBN)
Public defence
2005-09-09, Sal B2, Brinellvägen 23, Stockholm, 12:00
Opponent
Supervisors
Note
QC 20100930Available from: 2005-08-23 Created: 2005-08-23 Last updated: 2010-09-30Bibliographically approved

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Larsson, Henrik

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