CALPHAD

About: CALPHAD is a research topic. Over the lifetime, 4942 publications have been published within this topic receiving 104050 citations.

SGTE data for pure elements

Abstract: Thermodynamic data for the condensed phases of 78 elements as currently used by SGTE (Scientific Group Thermodata Europe) are tabulated. SGTE is a consortium of seven organisations in Western Europe engaged in the compilation of a comprehensive, self consistent and authoritative thermochemical database for inorganic and metallurgical systems. The data are being published here in the hope that they will become widely adopted within the international community as a sound basis for the critical assessment of thermodynamic data, thereby, perhaps, limiting unnecessary duplication of effort. The data for each phase of each element considered aie presented as expressions showing, as a function of temperature, the variation of (a) G-HSER, the Gibbs energy relative to the enthalpy of the “Standard Element Reference” ie the reference phase for the element at 298.15 K and (b) the difference in Gibbs energy between each phase and this reference phase (ie lattice stability). The variation of the heat capacity of the various phases and the Gibbs energy difference between phases are also shown graphically. For certain elements the thermodynamic data have been assessed as a function of pressure as well as temperature. Where appropriate a temperature— pressure phase diagram is also shown. Throughout this paper the thermodynamic data are expressed in terms of J mol−1. The temperatures of transition between phases have been assessed to be consistent with the 1990 International Temperature Scale (ITS90).

CALPHAD : calculation of phase diagrams : a comprehensive guide

Abstract: Chapter headings: Introduction. History of CALPHAD. Basic Thermodynamics. Experimental Determination of Thermodynamic Quantities and Phase Diagrams. Thermodynamic Models for Solution and Compound Phases. Phase Stabilities. Ordering Models. The Role of Magnetic Gibbs Energy. Computational Methods. The Application of CALPHAD Methods. Combining Thermodynamics and Kinetics. Future Developments.

Computational Thermodynamics: The Calphad Method

Abstract: Phase diagrams are used in materials research and engineering to understand the interrelationship between composition, microstructure and process conditions. In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior. Written by recognized experts in the field, this is the first introductory guide to the CALPHAD method, providing a theoretical and practical approach. Building on core thermodynamic principles, this book applies crystallography, first principles methods and experimental data to computational phase behavior modeling using the CALPHAD method. With a chapter dedicated to creating thermodynamic databases, the reader will be confident in assessing, optimizing and validating complex thermodynamic systems alongside database construction and manipulation. Several case studies put the methods into a practical context, making this suitable for use on advanced materials design and engineering courses and an invaluable reference to those using thermodynamic data in their research or simulations.

Calculating phase diagrams involving solid solutions via non‐linear equations, with examples using THERMOCALC

Abstract: Phase diagrams involving solid solutions are calculated by solving sets of non-linear equations. In calculating P–T projections and compatibility diagrams, the equations used for each equilibrium are the equilibrium relationships for an independent set of reactions between the end-members of the phases in the equilibrium. Invariant points and univariant lines in P–T projections can be calculated directly, as can coordinates in compatibility diagrams. In calculating P–T and T–x/P–x pseudosections – diagrams drawn for particular bulk compositions – the equilibrium relationship equations are augmented by mass balance equations. Lines in pseudosections, where the mode of one phase in the lower variance equilibrium is zero, and points, where the modes of two phases are zero, can then be calculated directly. The software, THERMOCALC, allows the calculation of these and a range of other types of phase diagram. Examples of phase diagrams and phase diagram movies, with instructions for their production, along with the THERMOCALC input and output files, and the MathematicaTM functions for assembling them, are presented in this paper, partly in hard copy and partly on the JMG web sites (http://www.gly.bris.ac.uk/www/jmg/jmg.html, or equivalent Australian or USA sites).