MSE Colloquium: Arthur Pelton, Computational Process and Materials Design Using Thermodynamic and Properties Databases

Note time and location

2:45 p.m., Knowlton Hall's Gui Auditorium

Abstract

Integrated thermodynamic database computing systems, such as the FactSage system of which the speaker is a developer, contain data for thousands of compounds and hundreds of solutions in systems of metals, oxides, ceramics, salts, etc. The data are stored as parameters of model equations giving the thermodynamic properties as functions of temperature, pressure and composition. The parameters have been optimized to reproduce all experimental data, and the models are used to interpolate and extrapolate to multicomponent systems and to compositions and temperature ranges where data are not available. Increasingly, these databases are being expanded to include data for properties such as densities, viscosities, conductivities, diffusivities, etc. Software which accesses the databases is used to model metallurgical and materials processes. Examples include modeling metal/slag/matte/gas equilibria, following the course of equilibrium or Scheil cooling and annealing, calculating complex heat balances, generating any desired multicomponent phase diagram section or projection, etc. The software can be used in process and materials design to search for systems having optimal values of functions such as liquidus temperature, amounts and compositions of phases, freezing range, density, vapour pressure, viscosity, etc. In order to make such searches much faster and more efficient, the FactSage thermodynamic software has recently been coupled with automatic stochastic search software. As well as optimizing functions calculated directly by FactSage, this software can be used to optimize other properties such as tensile strength, grain size, thermal conductivity, etc. which can be related to the calculated equilibrium properties (such as the equilibrium amounts and compositions of the phases) through user-supplied functions or, in the future, by linking to other existing databases of physical, mechanical and other properties.

Bio

Arthur D. Pelton received his undergraduate and graduate degrees from the University of Toronto, earning his Ph.D. in 1970. Following post-doctoral studies at the Technical University in Clausthal, Germany, and at MIT, he joined the faculty of École Polytechnique in the department of materials engineering in 1973. Pelton has co-authored more than 250 technical papers and 16 book chapters. He is a fellow of the Royal Society of Canada, the Canadian Academy of Engineering and the American Society for Materials. He is a recipient of the AIME Extraction & Processing Distinguished Lecturer Award, the Gibbs Triangle Award of Calphad, the J. Williard Gibbs Phase Equilibria Award of ASM, the ArcelorMittal Dofasco Award and the Hume-Rothery Prize of the Institute of Materials (UK), as well as other national and international awards. His primary field of interest is chemical thermodynamics. He is a co-founder of the FactSage thermodynamic database computing system.