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High-speed thermodynamic calculations for kinetic simulations
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: Computational materials science, ISSN 0927-0256, Computational materials science, Vol. 29, no 2, 187-194 p.Article in journal (Refereed) Published
Abstract [en]

Simulation of phase transformations may be divided into two parts: the simulation of kinetics and the calculation of thermodynamic quantities. A number of softwares for thermodynamic calculations are available and it is thus convenient to use such software to obtain an accurate description of thermodynamic properties and couple them to a software simulating the kinetics. A major problem then is that the computational work to evaluate the thermodynamic quantities is often too heavy unless very simplified thermodynamic models are used. That problem may be solved by calculating the thermodynamic quantities in selected points and time steps only and apply an artificial neural network to obtain the values in all other points. This approach has successfully been applied to diffusion in alloys and has enabled us to incorporate thermodynamic data from the Thermo-Calc software package into simulations of diffusion in a very efficient way.

Place, publisher, year, edition, pages
2004. Vol. 29, no 2, 187-194 p.
Keyword [en]
artificial neural networks, CALPHAD, computational thermodynamics, diffusion, kinetics, random walk
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-5779DOI: 10.1016/j.commatsci.2003.09.001ISI: 000188089700007Scopus ID: 2-s2.0-0346093924OAI: oai:DiVA.org:kth-5779DiVA: diva2:10273
Note
QC 20100930Available from: 2005-08-23 Created: 2005-08-23 Last updated: 2010-09-30Bibliographically 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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