Date of Graduation

Fall 2019

Degree

Master of Science in Materials Science

Department

Physics, Astronomy, and Materials Science

Committee Chair

Ridwan Sakidja

Keywords

interatomic potential, molecular dynamics, ab-initio data, Ni3Al, Thermal Stability, elastic constants

Subject Categories

Other Materials Science and Engineering

Abstract

We initiated the development of multi-component EAM potentials for Aluminides and Carbides, key phases in Ni-based Superalloys. The goal is to utilize the MD simulation to understand the deformation dynamics that contribute to the formation of voids and creep initiation. For this purpose, we constructed the raw data from ab-initio (molecular dynamics) MD simulations fed into the potential development code and used Nickel as the base metal with the addition of a number of various elements including Aluminum, Chromium, Tungsten. We then developed the EAM potentials for the aluminide and carbide phases using the force-fitting code MEAMfit. Our generated potential reproduces the fundamental properties of the Ni3Al and Mo23C6 phases. We verified further the EAM potential through the thermal stability test at different temperatures and by reproducing the elastic constants consistent with the experimental values.

Copyright

© Muztoba Rabbani

Open Access

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