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Simulation of diffusion by direct solution in the lattice-fixed frame of reference
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: 0000-0001-8797-4585
2006 (English)In: Metallurgical and Materials Transactions. A, ISSN 1073-5623, E-ISSN 1543-1940, Vol. 37A, no 6, 1785-1789 p.Article in journal (Refereed) Published
Abstract [en]

A new simulation method for bulk diffusion that automatically takes the Kirkendall effect into account is presented. Example simulations are presented and compared with experimental data and DICTRA simulations.

Place, publisher, year, edition, pages
2006. Vol. 37A, no 6, 1785-1789 p.
Keyword [en]
thermo-calc; alloys, system, dictra
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-5782DOI: 10.1007/s11661-006-0120-0ISI: 000238020000009Scopus ID: 2-s2.0-33745230123OAI: oai:DiVA.org:kth-5782DiVA: diva2:10276
Conference
Hillert Symposium on Thermodynamics and Kinetics of Migrating Interfaces in Steels and Other Complex Alloys Royal Inst Technol, Stockholm, SWEDEN, DEC 02-03, 2004
Note
QC 20100930. Conference: Hillert Symposium on Thermodynamics and Kinetics of Migrating Interfaces in Steels and Other Complex Alloys. Royal Inst Technol, Stockholm, SWEDEN. DEC 02-03, 2004Available from: 2005-08-23 Created: 2005-08-23 Last updated: 2011-10-04Bibliographically approved
In thesis
1. 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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