Abstract by Parker Hamilton
Physics and Astronomy
Nested sampling for high temperature phase diagrams
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.