About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Ab Initio Simulations on the Pure Cr Lattice Stability at 0K: Verification with the Fe-Cr and Ni-Cr Binary Systems |
Author(s) |
Songge Yang, Yi Wang, Zi-kui Liu, Yu Zhong |
On-Site Speaker (Planned) |
Songge Yang |
Abstract Scope |
Significant discrepancies have been observed and discussed on the lattice stability of Cr between the ab initio and CALPHAD approaches. In the current work, we carefully examined the possible structures for pure Cr and reviewed the history back from how Kaufman originally determined the Gibbs energy of FCC-Cr in the 1970s. The reliability of Cr lattice stability derived by both approaches was discussed. It is concluded that the CALPHAD Cr lattice stability has large uncertainty. Meanwhile, we cannot claim the ab initio value is error-free as FCC-Cr is a unstable phase under ambient conditions. As both approaches have their limitations, the present work propose to integrate the ab initio results into the CALPHAD platform for the development of the next generation CALPHAD database. The Fe-Cr and Ni-Cr binary systems were chosen as case studies demonstrating the capability to adopt the ab initio Cr lattice stability directly into the CALPHAD modeling. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, ICME, Modeling and Simulation |