Use atat to find the most stable structure. How to specify a specific concentration in the software for structure search during the establishment of convex hull, instead of randomly generating structures in the component space. For example, make x=0.125, x=0.25, x=0.325, x=0.5, etc.
Dear Zhang Yu Xuan
Basically, The Alloy Theoretic Automated Toolkit (ATAT) significantly simplifies this procedure by implementing decision rules based on formal statistical analysis, freeing researchers from constant monitoring during the calculation process and automatically "gluing" together the input and output of various codes.
For more: https://arxiv.org/abs/cond-mat/0212159
Kind Regards
Qamar Ul Islam
Thank you dear professor Qamar Ul Islam for your nice discussion and providing useful links.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Inorganic Materials
- Metals
- Alloys