BYU

Abstract by Parker Hamilton

Personal Infomation


Presenter's Name

Parker Hamilton

Degree Level

Undergraduate

Co-Authors

Hayden Oliver
Gus Hart

Abstract Infomation


Department

Physics and Astronomy

Faculty Advisor

Gus Hart

Title

Nested sampling for high temperature phase diagrams

Abstract

Density functional theory (DFT) can be used to calculate the formation enthalpy of a periodic material, and therefore the stability of different material phases. The shortcoming is the inability to account for temperature. The use of the moment tensor potentials, a machine learned potential, trained on DFT calculations, along with the nested sampling algorithm can leverage the DFT calculation to derive high temperature phase stability information. We use nested sampling to investigate the C0-Al-W ternary alloy.