The formation enthalpies of the Z- and B1 MN-phases, where M = Cr, Fe, Nb, and V, were calculated using an ab initio computational method. The relative stability of the Z- and MN-phases was examined in the framework of the CALPHAD methodology. The analysis indicates that the Z-phase is more stable than the B1 MN-phase in the 9-12% Cr ferritic steels. This result is in agreement with experiments where the Z-phase is observed to dominate over the B1 MN-phases after long-term creep.
Bibliographical noteFunding Information:
The authors gratefully acknowledge support from the Australian Partnership for Advanced Computing (APAC) and the Australian Centre for Advanced Computing and Communications (ac3). The authors thank Dr. K. Sawada and Dr. Y. Toda for their helpful comments, and diligent editing of the manuscript, and Prof. S. Ogata, Osaka University, for fruitful discussions about the ab initio calculations. T.A. acknowledges support from the Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency. A.S. acknowledges support from the Australian Research Council (ARC).
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering