| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Thermodynamics, Phase Equilibria and Kinetics for Materials Design and Engineering
|
| Presentation Title |
How Can the CALPHAD Method Do Better? |
| Author(s) |
Zi-Kui Liu |
| On-Site Speaker (Planned) |
Zi-Kui Liu |
| Abstract Scope |
The CALPHAD (CALculation of PHAse Diagram) method based on modeling the properties of individual phases is foundational for Integrated Computational Materials Engineering (ICME) and enables computational materials design. In last two decades or so, the CALPHAD modeling has benefited significantly from the thermochemical data predicted from first-principles calculations, which not only supplement the lack of experimental data, but also provide data that cannot be directly measured experimentally such as energetics in individual sublattices of a phase with multiple sublattices (J. Phase Equilib. Diffus., 2009;30:517). The ESPEI code takes advantage of this set of data and provides a fast approach to evaluate properties of individual phases (MRS Commun. 2019;9:618). Even though the CALPHAD method can model both stable and unstable equilibria such as spinodal in multi-component systems, there are some remaining challenges that will be discussed in the presentation along with potential directions to further develop the CALPHAD method. |
| Proceedings Inclusion? |
Undecided |