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The Need for Reliable Experimental Data in Computational Thermodynamics



Ursula R. Kattner


Computational methods have become indispensable tools for efficient development of new materials and their processing and have led to the new discipline of integrated computational materials engineering (ICME). The CALPHAD (calculation of phase diagrams) method has been identified as one of the pillars of ICME. The CALPHAD method, originally developed to model thermodynamic properties and phase diagrams, uses extrapolation methods for the functions of binary and ternary systems that enable the calculation of the properties of higher-order systems. The CALPHAD functions are built to a large extent on available experimental data for these binary and ternary systems. To ensure reliability of the results from CALPHAD calculations it is necessary to critically evaluate the experimental data that are being used for developing the CALPHAD functions. This review presents a brief overview of the CALPHAD method and its models, summarizes the data that are needed the criteria that need to be applied for the evaluation of these data.
High Temperatures - High Pressures


CALPHAD, computational thermodynamics, computational data, experimental data, phase equilibria data, thermochemical data, thermophysical data


Kattner, U. (2020), The Need for Reliable Experimental Data in Computational Thermodynamics, High Temperatures - High Pressures, [online], (Accessed April 21, 2024)
Created February 28, 2020, Updated April 15, 2020