### Abstract

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 language | English (US) |
---|---|

Pages (from-to) | 53-74 |

Number of pages | 22 |

Journal | Calphad: Computer Coupling of Phase Diagrams and Thermochemistry |

Volume | 31 |

Issue number | 1 |

DOIs | |

State | Published - Mar 1 2007 |

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### All Science Journal Classification (ASJC) codes

- Chemistry(all)
- Chemical Engineering(all)
- Computer Science Applications

### Cite this

*Calphad: Computer Coupling of Phase Diagrams and Thermochemistry*,

*31*(1), 53-74. https://doi.org/10.1016/j.calphad.2006.02.006

}

*Calphad: Computer Coupling of Phase Diagrams and Thermochemistry*, vol. 31, no. 1, pp. 53-74. https://doi.org/10.1016/j.calphad.2006.02.006

**Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties.** / Costa e Silva, André; Ågren, John; Clavaguera-Mora, Maria Teresa; Djurovic, D.; Gomez-Acebo, Tomas; Lee, Byeong Joo; Liu, Zi-kui; Miodownik, Peter; Seifert, Hans Juergen.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties

AU - Costa e Silva, André

AU - Ågren, John

AU - Clavaguera-Mora, Maria Teresa

AU - Djurovic, D.

AU - Gomez-Acebo, Tomas

AU - Lee, Byeong Joo

AU - Liu, Zi-kui

AU - Miodownik, Peter

AU - Seifert, Hans Juergen

PY - 2007/3/1

Y1 - 2007/3/1

N2 - 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.

AB - 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.

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UR - http://www.scopus.com/inward/citedby.url?scp=33846500927&partnerID=8YFLogxK

U2 - 10.1016/j.calphad.2006.02.006

DO - 10.1016/j.calphad.2006.02.006

M3 - Article

VL - 31

SP - 53

EP - 74

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

SN - 0364-5916

IS - 1

ER -