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Use of Thermodynamic Software in Process Modelling and New Applications of Thermodynamic



Ursula R. Kattner, G Eriksson, I Hahn, R Schmid-fetzer, Bo Sundman, V Swamy, A Kussmaul, P J. Spencer, T J. Anderson, T G. Chart, A Costa e Silva, B Jansson, B J. Lee, M Schalin


The strongly related nature of the topics allocated to Groups 4 and 5 was such that a close interaction between the two groups appeared essential at all stages of the discussions and for this reason the groups amalgamated. A joint decision was made as to which emerging or potential new applications should be selected for deeper analysis. The would include definition of requirements with respect to measurement/estimation/calculation of missing data and on this basis, the necessary software to treat the application would be envisaged. A variety of application would be envisaged.Thermodynamic calculations and simulations based on critically evaluated data are widely used as a basic tool in The development and optimization of materials and processes of many different types. The practical reasons for carrying out such computational studies are self-evident. If the calculations involved can be made suggiciently reliable, considerable time and costs can be saved in experimental development work.To assist these calculations, a number of thermodynamic databases as well as different computational software have found wide application. Their use enables information to be obtained very rapidly and inexpensively on process conditions necessary to achieve a product of the required property with minimum wastage of energy and materials.Many materials in use today are composed of several deliberately alloyed constituents to achieve desired mechanical and/or physical properties. A full thermodynamic description of the phases constituting these materials must from part of the calculation procedure to enable full account to be taken of reactions such as those between an alloy melt and a slag phase, or those involved in forming precipitated phases in a multicomponent alloy, or in vapour deposition of complex coatings on an alloy substrate.Apart from the capability of simulating processes of interest, whereby a process can be improved by determination and optimization of the critical parameters, the speed of calculation now available offers a real possibility to use the calculations for process control in certain cases for example, to control the composition of the gas atmosphere in carburizing or nitriding processes.Thermodynamic calculations are finding particularly important use as the basis for a directed measurement programme. Bye proceeding hand-in-hand, calculation and experiment result in much more rapid and reliable programs than that associated with widely applied trial-and-error development methods.In more recent thermodynamic software developments, the influence of kinetic effects on calculated thermodynamic equilibria is being taken into account, e.g. by introducing descriptions of diffusion phenomena into the calculations [90And, 92And], or by incorporating rates of reaction [95Kon].Typical examples of processes and materials which have been and are being improved and developed with the help of thermodynamic calculations are presented below.
No. 1
Conference Dates
November 30-December 5, 1997
Conference Location
Schob Ringberg, GE
Conference Title


charged defects, computational thermodynamics, electronic materials, geo-environmental applications, hard metals


Kattner, U. , Eriksson, G. , Hahn, I. , Schmid-fetzer, R. , Sundman, B. , Swamy, V. , Kussmaul, A. , Spencer, P. , Anderson, T. , Chart, T. , Costa, A. , Jansson, B. , Lee, B. and Schalin, M. (2002), Use of Thermodynamic Software in Process Modelling and New Applications of Thermodynamic, CALPHAD, Schob Ringberg, GE (Accessed June 16, 2024)


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Created July 1, 2002, Updated February 17, 2017