This page is dedicated to Software Tools useful for Materials Chemistry applications. Other pages on this site contain information on Books and Educational Resources, Conferences and Seminars organised by the Materials Chemistry Committee and Reference Data and Journals. These links will take you to websites external to IOM3. Links are provided in good faith although it should be noted that the IOM3 is not responsible for the content of external internet sites.
MTDATA is a software tool originally developed by the National Physical Laboratory and now owned and developed by Hampton Thermodynamics Ltd for the calculation of phase equilibria and thermodynamic properties. It supports a number of different databases for a wide variety of materials and can generate binary and ternary phase diagrams.
MSI Eureka is the worlds leading interactive database for high quality, evaluated phase diagram and related constitutional data.
Thermo-Calc software is capable of thermodynamic and phase diagram calculations for multicomponent systems. A wide range of databases is supported.
JMatPro is a simulation software that can calculate a wide range of materials properties of alloys including phase equilibrium and transformations.
An integrated computational tool for multi-component phase diagram calculation and materials property simulation.
With FactSage, you can calculate the conditions for multiphase, multicomponent equilibria, with a wide variety of tabular and graphical output modes, under a large range of constraints.
The OpenCalphad project was initiated to create an open-source code implementing the Calphad technique. The software can perform equilibrium calculations for multicomponent systems and calculate thermodynamic properties under different conditions including step- and phase diagram calculations.
CaTCalc calculates chemical thermodynamic equilibrium by the Gibbs energy minimization with an easy-to-use user interface and supports functionalities such as phase diagram mapping, potential diagrams, liquidus projection, univariant line projection and solidification simulation.
Materials Algorithm Project (MAP)
The MAP software library contains algorithms that can be employed for solving problems in materials science and metallurgy. The library has a number of subroutines which can be used to solve problems in phase transformation and thermodynamics. The software is written in standard programming languages such as FORTRAN. MAP originated from a joint project of the University of Cambridge and the National Physical Laboratory.