A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice alloy systems, nonconfigurational sources of entropy (e.g. vibrational and electronic entropy), Special Quasirandom Structures (SQS) generation, tensorial cluster expansion construction and includes interfaces for multiple atomistic or ab initio codes. This paper presents an overview of these features geared towards the practical use of the code. The extensions to the cluster expansion formalism needed to cover multicomponent multisublattice alloys are also formally demonstrated.

New thermochemical software, CaTCalc, has been developed on the basis of the successful development of an algorithm that simultaneously settles two fundamental difficulties in the thermodynamic equilibrium calculation. The first one is related to singularity or loss of trailing digits in the numerical processing of the mass balance equations, and the other to the global minimization. Both difficulties must be solved, for instance, for ceramics system or when reaction with a gas is to be considered. CaTCalc features reliable calculations with almost full functionalities, such as phase diagram mapping, liquidus projection, etc., and is suitable for complex chemical equilibrium analyses on general systems.

“ExTherm 2” shows clear advances over ExTHERM as presented in [J. Tomiska, CALPHAD 26 (2002) 143–154]: All three parts have been improved in powerfulness, comfort, and interactive work. Especially the module cM3_ is now designed for interactive evaluation by means of an overall best fit technique applicable on experimental data from calorimetric and vapor pressure measurements as well as from measurements on the electromotive force (emf) on all types of metal alloy. The new data bank module cM1_(ETD/ ExP/ PhD) is an easy-to-handle tool for interactive work in many applications in physical chemistry. The data bank ETD has been enlarged by a series of new molar mixing properties of all types of metal alloy systems, and two sub-modules are added: The first tool, ExP, makes extrapolating binary data to a high number of ternary systems of all types of metal alloy possible. And the second tool, PhD, is designed for simple interactive computations on binary phase diagrams, especially for education items.

FactSage® was introduced in 2001 as the fusion of the F*A*C*T/FACT-Win and ChemSage thermochemical packages. The FactSage package runs on a PC operating under Microsoft Windows® and consists of a series of information, database, calculation and manipulation modules that enable one to access and manipulate pure substances and solution databases. With the various modules one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the recent developments in the FactSage thermochemical software and databases. In the article, emphasis is placed on the new databases and the calculation and manipulation of phase diagrams and complex phase equilibria.

GEMINI is the Gibbs Energy Minimizer of ThermoSuite, a package of chemoinformatics devoted to thermodynamics. In the last years a special effort was made to develop specific procedures to plot 2D & 3D ternary phase diagrams. The Diphasic Domain Approach Method allows us to plot 2D isobarothermic sections in ternary systems with efficiency and robustness. The technique of regular meshing applied to the extremities of the conodes of a set of such isobarothermic ternary sections allows us to go for a trip in the third dimension, giving a deeper understanding of ternary phase diagrams by adding a visual 3D approach.

The GRAINS thermodynamic and kinetic code for modeling condensation and grain growth in the solar nebula is described. The code calculates CWPI-type (Condensation With Partial Isolation) equilibrium partitioning of 33 chemical elements among 242 gaseous and 520 condensed phases, and growth in the nebula of metal and olivine grains by condensation from the nebular gas accompanied by diffusional redistribution of major and trace elements in those grains. Several examples of the GRAINS application to cosmochemical problems are briefly discussed.

The newly enhanced PANDAT, integrating PanEngine, PanOptimizer and PanPrecipitation, bridges thermodynamic calculation, property optimization, and kinetic simulation of multi-component systems based on CALPHAD (CALculation of PHAse Diagram) approach. This software package, in combination with thermodynamic/kinetic/thermo-physical databases, provides an integrated workspace for phase diagram calculation and materials property simulation of multi-component systems. The simulation results, which include thermodynamic, kinetic, thermo-physical properties, and microstructure related information, are critically needed in materials design, in the selection of parameters for fabrication steps such as heat treatment, prediction of performance, and failure analysis. In addition to the functionalities provided by PANDAT as a stand-alone program, its calculation/optimization engines (PanEngine, PanOptimizer and PanPrecipitation) are built as shared libraries and enable their integration with broader applications in the field of Materials Science and Engineering.

Ever since its release, TEST has found use as thermodynamic courseware in many universities around the world. TEST offers web-based analysis tools–java applets called daemons–for property evaluation of working substances, energy, entropy, and exergy analysis of generic open and closed systems, IC engines, gas and vapor power cycles, refrigeration, HVAC, combustion, chemical equilibrium, and gas dynamics. Other modules of TEST include animations, problems, examples, and system navigations that are closely integrated with the daemon module to create a comprehensive analysis tool for engineering thermodynamics. In this paper the methodology of thermodynamic state evaluation by TEST is discussed with several examples.