Driving force of atomic ordering in Fe${}_{1-x}$Pt${}_x$, investigated by density functional theory and machine-learning interatomic potentials Monte Carlo simulations

Tomoyuki Tsuyama, Takeshi Kaneshita, Akira Matsui +8

We report the mechanisms of atomic ordering in Fe${}_{1-x}$Pt${}_x$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simu…