Computational thermodynamics

In thermodynamics, computational thermodynamics is the facilitative use of computers in the solving and simulation of thermodynamical problems and models, particularly used in the construction of phase diagrams.

The computational modeling of classic Gibbsian thermodynamics, in what has come to be called the CALPHAD (CALculation of PHAse Diagrams) approach or “method”, a 1973 term, was pioneered by American metallurgist Larry Kaufman beginning in 1966. [1] The term "computational thermodynamics", thought to have been coined by Swedish physical metallurgist Bo Sundman as a branch of science, began to come of use in the late 1990s. [2]
In 2008, Swedish mathematician Claes Johnson argued that the emergence of ordered structures, such as human beings, could be explained by a “new second law”, not based on entropy, but derived via a computational thermodynamics based reformulation of the first law of thermodynamics. [3]

1. (a) Kaufman, Larry and Bernstein, Harold. (1970). Computer Calculation of Phase Diagrams: with Special Reference to Refractory Metals. Academic Press.
(b) Turchi, Patrice E.A. and Gonis, Antonios. (2002). CALPHAD and Alloy Thermodynamics, (section: Computational Thermodynamics, by Z-K. Liu, pgs. 205-14). The Minerals, Metals & Materials Society.
(c) Raabe, Dierk. (2004). Continuum Scale Simulation of Engineering Materials, (pgs. 3-4). Wiley-VCH.
(d) Turchi, Patrice E.A., Gonis, Antonios, Rajan, Krishna, and Meike, Annemamrie. (2005). Complex Inorganic Solids: Structural, Stablity, and Magnetic Properties of Allows, (section: Current and Future Application of CALPHAD Technology, by Larry Kaufman, pgs. 73-86). Springer.
2. (a) Rudnyi, E.B. (2000). Computational Thermodynamics Library” (PDF), 70-pages, Chemistry Department, Moscow State University.
(b) Bo Sundman – Computational Thermodynamics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH).
3. (a) Second Law of Thermodynamics (Section: Emergence) – Knol by Claes Johnson.
(b) Hoffman, Johan and Johnson, Claes. (2008). Computational Thermodynamics (PDF), Applied mathematics: Body & Soul, Vol. 5., 217-pages, Aug. 14.

Further reading
● Lukas, Hans, Fries, Suzana G., and Sundman, Bo. (2007). Computational Thermodynamics: the Calphad Method. Cambridge University Press.

External links
Calphad – Elsevier Journal (homepage).
CALPHAD – Wikipedia.

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