Computational thermodynamics is a phenomenological scientific discipline that enables metallurgical engineers and materials scientists to calculate phase diagrams and to numerically simulate and study phase equilibria and phase transformations. The thermodynamic properties as a function of composition and temperature can also be calculated.
The greatest practical value of computational thermodynamics is its ability to enable users to model and numerically solve — using specialized computer software such as Thermo-Calc, DICTRA, JMatPro, FactSage, Pandat, and MTDATA — a vast number of different and very complex materials-related engineering problems. Such a computational approach has firmly established itself as the most efficient and cost effective way of designing and studying complex, modern alloys. In some instances the approach based on computational thermodynamics alone may produce results reliable enough to be used directly. The experimental approach — the traditional way of determining phase diagrams and measuring thermodynamic properties of binary and multicomponent systems and alloys — is, needless to say, very costly and time consuming.
The numerical techniques used by the developers of computational thermodynamics software can be divided into two groups:
• Gibbs Energy Minimization technique, where the global minimum of the Gibbs energy for heterogeneous system is calculated, and
• Solving a set of phase equilibrium equations, where the chemical potentials for the components of various phases in the system are assumed to be equal.
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