CALPHAD

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 solutions (i.e. phases) are stable and regions where two or more of them coexist. Phase diagrams are a very powerful tool for predicting the state of a system under different conditions and were initially a graphical method to rationalize experimental information on states of equilibrium. In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior.[4][5][6] The CALPHAD approach is based on the fact that a phase diagram is a manifestation of the equilibrium thermodynamic properties of the system, which are the sum of the properties of the individual phases.[7] It is thus possible to calculate a phase diagram by first assessing the thermodynamic properties of all the phases in a system.

  1. ^ Kaufman L.; Bernstein H. (1970). Computer Calculation of Phase Diagrams. Academic Press NY. ISBN 0-12-402050-X.
  2. ^ Fabrichnaya Olga B.; Saxena Surendra K.; Richet Pascal; Westrum Edgar F. Jr. (2004). Thermodynamic Data, Models, and Phase Diagrams in Multicomponent Oxide Systems : an Assessment for Materials and Planetary Scientists Based on Calorimetric, Volumetric and Phase Equilibrium Data. Berlin, Heidelberg: Springer Berlin Heidelberg. ISBN 9783662105047. OCLC 851391370.
  3. ^ Kattner Ursula R. (2016). "The CALPHAD method and its role in material and process development". Tecnol. Metal. Mater. Miner. 13 (1): 3–15. doi:10.4322/2176-1523.1059. PMC 4912057. PMID 27330879.
  4. ^ Lukas H. L.; Fries Suzana G.; Sundman Bo (2007). Computational thermodynamics: the CALPHAD method. Cambridge: Cambridge University Press. ISBN 978-0521868112. OCLC 663969016.
  5. ^ Saunders N.; Miodownik P. (1998). Cahn R. W. (ed.). Calphad. Pergamon Materials Series, Vol 1. ISBN 0-08-042129-6.
  6. ^ Y.Austin Chang (2004). "Phase diagram calculation: past, present and future". Progress in Materials Science. 49 (3): 313–345. doi:10.1016/S0079-6425(03)00025-2.
  7. ^ Zi-Kui Liu; Wang Yi (2016). Computational thermodynamics of materials. Cambridge. ISBN 9780521198967. OCLC 960196125.{{cite book}}: CS1 maint: location missing publisher (link)