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.

References in corpus (4)

• Moment Tensor Potentials: a class of systematically improvable interatomic potentials
• Atomic configuration and properties of austenitic steels at finite temperature: The effect of longitudinal spin fluctuations
• High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
• Longitudinal integration measure in classical spin space and its application to first-principle based simulations of the high temperature magnetism of Fe and Ni

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