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CALPHAD stands for Computer Coupling of Phase Diagrams and Thermochemistry, a methodology introduced in 1970 by Larry Kaufman, originally known as CALculation of PHAse Diagrams. [1] [2] [3] An equilibrium phase diagram is usually a diagram with axes for temperature and composition of a chemical system. It shows the regions where substances or ...
Computational thermodynamics may be considered a part of materials informatics and is a cornerstone of the concepts behind the materials genome project. While crystallographic databases are used mainly as a reference source, thermodynamic databases represent one of the earliest examples of informatics, as these databases were integrated into thermochemical computations to map phase stability ...
The simplest phase diagrams are pressure–temperature diagrams of a single simple substance, such as water. The axes correspond to the pressure and temperature. The phase diagram shows, in pressure–temperature space, the lines of equilibrium or phase boundaries between the three phases of solid, liquid, and gas.
In mathematics, a phase portrait is a geometric representation of the orbits of a dynamical system in the phase plane. Each set of initial conditions is represented by a different point or curve. Phase portraits are an invaluable tool in studying dynamical systems. They consist of a plot of typical trajectories in the phase space.
In chemistry, the lever rule is a formula used to determine the mole fraction (x i) or the mass fraction (w i) of each phase of a binary equilibrium phase diagram.It can be used to determine the fraction of liquid and solid phases for a given binary composition and temperature that is between the liquidus and solidus line.
A generic phase diagram with unspecified axes; the invariant point is marked in red, metastable extensions labeled in blue, relevant reactions noted on stable ends of univariant lines. This rule is geometrically sound in the construction of phase diagrams since for every metastable reaction, there must be a phase that is relatively stable. This ...
A plot of position and momentum variables as a function of time is sometimes called a phase plot or a phase diagram. However the latter expression, " phase diagram ", is more usually reserved in the physical sciences for a diagram showing the various regions of stability of the thermodynamic phases of a chemical system, which consists of ...
Phase-field models are usually constructed in order to reproduce a given interfacial dynamics. For instance, in solidification problems the front dynamics is given by a diffusion equation for either concentration or temperature in the bulk and some boundary conditions at the interface (a local equilibrium condition and a conservation law), [14] which constitutes the sharp interface model.