Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties

André Costa e Silva, John Ågren, Maria Teresa Clavaguera-Mora, D. Djurovic, Tomas Gomez-Acebo, Byeong Joo Lee, Zi Kui Liu, Peter Miodownik, Hans Juergen Seifert

Research output: Contribution to journalArticlepeer-review

49 Scopus citations


Complex equilibria and phase transformations involving diffusion can now be calculated quickly and efficiently. Detailed examples are given for cases which involve varying degrees of non-equilibrium and therefore time-dependence. Despite very good agreement between such calculations and experimental results, many potential end-users are still not convinced that such techniques could be usefully applied to their own specific problems. Friendly graphic interface versions of calculating software are now generally available, so the authors conclude that the most likely source of the reluctance to use such tools lies in the formulation of relevant questions and the interpretation of the results. Although the potential impact of such tools was foreseen many years ago (M. Hillert, Calculation of phase equilibria, in: Conference on Phase Transformations, 1968), few changes in the relevant teaching curricula have taken into account the availability and power of such techniques. This paper has therefore been designed not only as a collection of interesting problems, but also highlights the critical steps needed to achieve a solution. Each example includes a presentation of the "real" problem, any simplifications that are needed for its solution, the adopted thermodynamic formulation, and a critical evaluation of the results. The availability of such examples should facilitate changes in subject matter that will both make it easier for the next generation of students to use these tools, and at the same time reduce the time and effort currently needed to solve such problems by less efficient methods. The first set of detailed examples includes the deoxidation of steel by aluminum; heat balance calculations associated with ladle additions to steel; the determination of conditions that avoid undesirable inclusions; the role of methane in sintering atmospheres; interface control during the physical vapour deposition of cemented carbide; oxidation of γ-TiAl materials; and simulation of the thermolysis of metallorganic precursors for Si-C-N ceramics and interface reaction of yttrium silicates with SiC-coated C/C-SiC composites for heat shield applications. A second set of examples, more dependent on competitive nucleation and growth, includes segregation and carburization in multicomponent steels and features a series of sophisticated simulatons using DICTRA software. Interfacial and strain energies become increasingly important in defining phase nucleation and morphology in such problems, but relatively little information is available compared to free energy and diffusion databases. The final section therefore demonstrates how computational thermodynamics, semi-empirical atomistic approaches and first-principles calculations are being used to aid filling this gap in our knowledge.

Original languageEnglish (US)
Pages (from-to)53-74
Number of pages22
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Issue number1
StatePublished - Mar 2007

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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