| About this Abstract |
| Meeting |
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Symposium
|
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Presentation Title |
A New Statistical Approach for Atomistic Calculations of Point Defect Formation Energies in Multicomponent Solid-solution Alloys |
| Author(s) |
Yongfeng Zhang, Sean Masengale , Anus Manzoor, Chao Jiang , Dilpuneet Aidhy, Daniel Schwen |
| On-Site Speaker (Planned) |
Yongfeng Zhang |
| Abstract Scope |
Understanding thermodynamic properties of defects is critical for developing multicomponent alloys for nuclear energy applications. Calculating formation energies of point defects in multicomponent alloys requires calculating chemical potential of each alloying element, which induces additional computation cost and extra uncertainty. This talk presents a new, statistical approach for calculating point defects formation energies in multicomponent alloys. The proposed approach can give the statistical distribution of point defect formation energies without separate calculations for chemical potentials, which can still be derived in a self-consistent manner. It is found that, capturing the distributions of formation energies is of critical importance for estimating thermal equilibrium point defect concentrations. The approach is demonstrated using density functional theory calculations for ternary FeNiCr alloy and molecular dynamics simulations for binary UZr alloy as well as a five-element high-entropy alloy. It is straightforward for alloys with any number of alloying elements. |
| Proceedings Inclusion? |
Undecided |