High-speed thermodynamic calculations for kinetic simulations
2004 (English)In: Computational materials science, ISSN 0927-0256, Computational materials science, Vol. 29, no 2, 187-194 p.Article in journal (Refereed) Published
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.
artificial neural networks, CALPHAD, computational thermodynamics, diffusion, kinetics, random walk
Other Materials Engineering
IdentifiersURN: urn:nbn:se:kth:diva-5779DOI: 10.1016/j.commatsci.2003.09.001ISI: 000188089700007ScopusID: 2-s2.0-0346093924OAI: oai:DiVA.org:kth-5779DiVA: diva2:10273
QC 201009302005-08-232005-08-232010-09-30Bibliographically approved