Technical Vantage

Phase diagrams are the road maps for materials scientists and engineers in materials design and process optimization. They are the starting point to understand the effects of alloy chemistry and heat treatment conditions on the final microstructure, and are the foundation for performing basic materials research. Traditionally, phase diagrams were determined primarily by meticulous and costly experiments. While this approach has been both feasible and necessary for determining phase equilibria of binaries and those of ternaries over limited compositional regions, it is nearly impossible to use such an approach for the determination of phase diagrams of ternary and higher order systems over wide ranges of composition and temperature. However, most, if not all, commercial alloys are multi-component systems.

CALPHAD, which stands for CALculation of PHAse Diagram, emerged first as an approach for the calculation of phase equilibria and thermodynamic properties of complex multi-component, multi-phase systems. This approach has, in recent years, been applied to a broader field of materials science and engineering beyond phase diagrams, such as solidification, coating, joining, and phase transformation. It has therefore become increasingly important in materials design and development and process optimization. This approach therefore fits in the concept of Integrated Computational Materials Engineering (ICME). The ultimate goal of ICME is to develop materials with desired properties by Design. This will require the integration of multi-level modeling tools with key experiments.

CompuTherm LLC, a spin-off company from University of Wisconsin-Madison in 1996, has been working dedicately on computational thermodynamics and kinetics. CompuTherm’s PandatTM software and thermodynamic databases are currently used by hundreds of researchers from universities, research institutes, and industrial companies worldwide. To keep pace with the new technology, CompuTherm is continuously improving the PandatTM software, both the calculation engine and the graphical user interface (GUI), using the latest development of computer science. We are pleased to announce the new release of PandatTM2012.

PandatTM2012 is a powerful software package for multi-component thermodynamic calculation and precipitation simulation. It has a robust thermodynamic calculation engine, a friendly graphical user interface, and a flexible post-calculation table editing function which allows User to plot variety figures. PandatTM2012 is designed to create an integrated workspace for variety of calculations. It currently includes two modules: PanPhaseDiagram and PanPrecipitation.

PanPhaseDiagram is for the calculation of phase equilibria and thermodynamic property of multi-component, multi-phase systems. In addition to the stable and metastable phase equibrium, phase transformation, temperature, phase fraction, and phase composition can all be readily calculated. This module can also be used for solidification simulation based on Scheil model and Lever rule, and provide latent heat and total heat evolved during solidification. Optimization function is available for model parameter optimization. Moreover, chemical driving force can be obtained for further kinetic simulation.

PanPrecipitation is for the simulation of diffusion-controlled precipitation kinetics during heat treatment processes. This module considered concurrent nucleation, growth/dissolution, and coarsening of precipitates, and can be used to simulate temporal evolution of average particle size and number density, temporal evolution of particle size distribution, and temporal evolution of volume fraction and composition of precipitates.

In addition to the build-in modules, The Pandat calculation engine, PanEngine API, also provides dynamic linked library which can be linked with the User’s in-house code to create customized applications.

CompuTherm has developed multi-component thermodynamic databases for variety of alloys, including Al-, Co-, Fe-, Mg-, Mo-, Nb-, Ni-, and Ti-based alloys. Thermodynamic databases for Zr-based metallic glass system, solder system, as well as copper system are also available. Mobility databases for some alloy systems are also released with the 2012 new release. These databases, when integrated with Pandat TM software, create road maps for accelerating materials design and development.

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