TY - JOUR
T1 - Ab initio simulations on the pure Cr lattice stability at 0K
T2 - Verification with the Fe-Cr and Ni-Cr binary systems
AU - Yang, Songge
AU - Wang, Yi
AU - Liu, Zi Kui
AU - Zhong, Yu
N1 - Funding Information:
This material is based upon work supported by the Department of Energy under award number DE-FE0030585 and Extreme Science and Engineering Discovery Environment (XSEDE) Award Numbers TG-DMR190004 (SY and YZ) and National Science Foundation under award number CMMI-1825538 (YW and ZKL). The authors would like to thank the support and guidance from the DOE National Energy Technology Laboratory program manager, Maria M. Reidpath. This paper was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/12
Y1 - 2021/12
N2 - Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. 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 the CALPHAD and ab initio approaches was systematically discussed. It is concluded that the Cr lattice stability based on the CALPHAD approach has large uncertainty. Meanwhile, we cannot claim that the ab initio HFCC-Cr is error-free as FCC-Cr is an unstable phase under ambient conditions. The present work shows that the ab initio HFCC-Cr can be a viable scientific approach. 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 two case studies demonstrating the capability to adopt the ab initio Cr lattice stability directly into the current CALPHAD database framework.
AB - Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. 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 the CALPHAD and ab initio approaches was systematically discussed. It is concluded that the Cr lattice stability based on the CALPHAD approach has large uncertainty. Meanwhile, we cannot claim that the ab initio HFCC-Cr is error-free as FCC-Cr is an unstable phase under ambient conditions. The present work shows that the ab initio HFCC-Cr can be a viable scientific approach. 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 two case studies demonstrating the capability to adopt the ab initio Cr lattice stability directly into the current CALPHAD database framework.
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U2 - 10.1016/j.calphad.2021.102359
DO - 10.1016/j.calphad.2021.102359
M3 - Article
AN - SCOPUS:85117374912
VL - 75
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
SN - 0364-5916
M1 - 102359
ER -