|About this Abstract
||Materials Science & Technology 2019
||Late News Poster Session
||P1-93: Development of EAM Interatomic Potentials of Aluminides and Carbides for Ni-based Superalloys
||Muztoba Rabbani, Sabila Kader Pinky, Nirmal Baishnab, Tyler McGilvry James, Ridwan Sakidja
|On-Site Speaker (Planned)
We initiated the development of multi-component EAM potential for Aluminides and Carbides 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 Aluminium, 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 M23C6 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. We gratefully acknowledge the support from DoE’s NETL (DE-FE0031554) and the computing support from NERSC.