About this Abstract |
Meeting |
2026 TMS Annual Meeting & Exhibition
|
Symposium
|
Thermodynamics and Kinetics of Alloys IV
|
Presentation Title |
Invited: Revisit the Ab Initio Lattice Stability of Cr with R2SCAN Exchange Correlation Function |
Author(s) |
Songge Yang, Yu Zhong |
On-Site Speaker (Planned) |
Songge Yang |
Abstract Scope |
Significant discrepancies have been identified and examined concerning the lattice stability of Cr between predictions from ab initio calculations and those obtained through the CALPHAD approach. However, the underlying cause of this discrepancy remains unclear. In this work, we systematically investigated the lattice stability of FCC, BCC, and HCP Cr using ab initio methods, taking into account various magnetic configurations. Both the PBE and R2SCAN functionals were employed to capture the spin polarization of Cr and accurately determine its total energy. The results demonstrate that the R2SCAN functional exhibits a strong capability in correctly predicting the antiferromagnetic configurations of Cr across all three crystal structures. The previously reported discrepancies in lattice stability can be attributed to the failure of traditional PBE calculations to accurately capture the antiferromagnetic nature of Cr. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |