January 23, 2020 @ 12:00 pm – 1:00 pm

Date: Thursday, Jan 23, 2020

Time: 12:00 p.m.

Location: RS211

Title: Design and Development of Novel High Entropy Alloys Through ab initio Atomistic Simulations

 Presenter: Abu Anand  (PhD Candidate)

Supervisor/s: C.V. Singh


High entropy alloys (HEAs) is a recently identified class of metallic alloys which, in contrast to conventional alloys, does not rely on the concept of a base element. With its unique mix of elements, HEAs exhibit a wide range of structural and functional properties superior to its conventional counterparts. These interesting set of features calls for the re-evaluation of classical metallurgical concepts keeping HEAs in perspective. This research is aimed to develop fundamental understanding on functional and mechanical properties of High Entropy Alloys using first principles calculations.

Fault energy trends in the BCC High Entropy Alloy system NbMoTaW were investigated, and the competing deformation mechanisms of slipping and twinning were compared. It has been found that the stacking fault and planar fault energy values for the HEA is lower than that of all its component elements. Origin of low fault energies in NbMoTaW was investigated using Integrated Crystal Orbit Hamilton Population (ICOHP). Dislocation mobilities in FeCrCoCuNi system was studied using Classical Molecular Dynamics simulations.

HEAs, being random solid solutions of elements with large number of electrons, curtails the scope of atomistic simulations. The limited number of accurate interatomic potentials is a major issue faced while studying HEAs using Classical MD. As a workaround to this, in this study, Machine Learning based interatomic potentials are being developed by fitting models to force/energy data from Density Functional Theory and ab initio MD calculations.


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