Ph.D Position - First-Principles Exploration of High Entropy Materials

Application Deadline : 15 April, 2024.

High entropy materials refer to condensed matter systems constituing diverse chemical species (N>5) . The intrinstic high entropy along with indivudual chemical nature of elements in these systems, has made their experimental realization feasible with unusual properties useful for different application areas such as electronics, green energy, etc. [1,2]. Thereby giving rise to new class of materials.

The inherent vast phase space (atomic arrangement) and chemical space(choice of elements) of these high entropy materials are both interesting and challenging to address both experimentally and theoretically, particularly for structure-property relationships. Till date, physical factors such as inherent elemental and material chemistry, disorder, thermodynamics, cocktail effects, etc. has been identified as crucial factors for stabilization, as elucidated by the recent studies. Despite signifiacnt progress in experimental studies, theoretical studies are still limited considering the modelling challenges.

One of the primary goal of the Ph.D project will be the addressing these systems via first principles methodologies via simulation workflows pipeline based on high-throughput, crystal structure prediction, machine learning to (a) understand the underlying processes and (b) applying the gained know-how to accelerate the searches over other chemical systems. The identified potential compositions will be investigated throughly. There will be opportunity for experimental collaboarations.

Interested candidates can contact either of the personnels for an informal enquiry :
Dr. Santanu Saha :
Dr. Assil Bouzid :

[1] "High Entropy Alloys : A Critical Review", M.H. Tsai et. al., Mater. Res. Lett. 2, 107-123 (2014)
[2] "High Entropy Ceramics", C. Oses et. al, Nat. Rev. Mater. 5, 295-309 (2020)