Study of CoNiTi alloys using MTP machine

Co and Ni are the most common base elements for alloys with excellent mechanical properties [1]. Here we explore the CoNiTi ternary system for a possible superalloy phase by computing the total energy of more than 200,000 crystal structures. We use a systematically improvable machine learning interatomic potential called Moment Tensor Potential (MTP) [2, 3] to estimate the formation energy of each structure. By analyzing the formation energies, we identify the stable CoNiTi structures. We then compare our results with CoNiTi ternary system in the AFLOW database. Our work will shorten the time for analysis and experimental synthesis of promising CoNiTi alloys with enhanced physical properties.

References

[1] C. Nyshadham et al. Acta Mater. 122, 438 (2017).

[2] A. Shapeev. Multiscale Model. Simul., 14, 1153 (2016).

[3] K. Gubaev et al. ArXiv:1806.10567 [cond-mat.mtrl-sci].