Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures

Abstract: To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here, the Gibbs energy of the complex stacking fault (CSF) is evaluated using a recently proposed ab initio framework [Acta Materialia, 255 (2023) 118986], accounting for all thermal contributions - including anharmonicity and paramagnetism - up to the melting point. The CSF energy shows a moderate decrease from 300K to about 1200 K, followed by a stronger drop. We demonstrate the necessity to carefully consider the individual thermal excitations. We also propose a way to analyze the origin of the significant anharmonic contribution to the CSF energy through atomic pair distributions at the CSF plane. With the newly available high-temperature CSF data, an increasing energy barrier for the cross-slip process in Ni3Al with increasing temperature is unveiled, necessitating the refinement of existing analytical models.