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Computer Applications in the Development of Steels

Published online by Cambridge University Press:  29 November 2013

Bo Sundman  and
John Ågren
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Despite the fact that thermodynamic calculations, strictly speaking, apply only to equilibrium, they may of ten be used in nonequilibrium situations. If one or several of the stable phases are suppressed in the calculations, we have a metastable equilibrium, which is often of practical interest. For example, one may calculate the driving force available to form the more stable phases and model nucleation.

Thermodynamic calculations may be performed stepwise to predict microseg-regation during solidification by a Scheil-type calculation (no diffusion in the solid State, infinite diffusion in the liquid, and equilibrium at the interface). In such a calculation, no information other than the thermodynamic properties of the System is used.

A more ambitious approach is to com-bine the thermodynamic calculations with kinetic modeis (e.g., diffusion calculations) and thereby predict the rate of reactions. This approach is extremely powerful and may be used to simulate a wide range of different phenomena, including precipitation, homogenization, and diffusional interactionsbetween Substrate and coating.

It is usually assumed that thermodynamic equilibrium holds locally at the migrating phase interface between two phases, and the rate of transformation is calculated at each instant by solving a set of flux-balance equations. The fluxes are obtained from a numerical Solution of the multicomponent diffusion equations (see Reference 3).

Type
Computer Simulations from Thermodynamic Data: Materials Production and Development
Information
MRS Bulletin , Volume 24 , Issue 4 , April 1999 , pp. 32 - 36
Copyright
Copyright © Materials Research Society 1999

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