Finite-temperature first-principles calculations of Al 〈100〉 symmetric tilt grain-boundary energy

ABSTRACT

The energies of small-angle tilt grain-boundaries have been predicted using the Read–Shockley model based on dislocation theory. However, experimentally observed energies have been inconsistent with the Burgers vector-dependent values derived from this theory. Finite-temperature predictions of grain-boundary energies, performed via first-principles calculations, show consistency with the experimental results, unlike energies determined by the Read–Shockley model.

KEYWORDS:

• Aluminium
• computer simulation
• dislocation theory
• first-principles calculations
• grain boundaries
• Monte-Carlo

Acknowledgments

This work was supported by JSPS KAKENHI Grant Number JP20K05067, and performed partially using the JFRS-1 supercomputer system at the Computational Simulation Centre of the International Fusion Energy Research Centre (IFERC-CSC) in the Rokkasho Fusion Institute of QST (Aomori, Japan).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by Japan Society for the Promotion of Science (JSPS KAKENHI) Grant Number JP20K05067, and performed partially using the JFRS-1 supercomputer system at the Computational Simulation Centre of the International Fusion Energy Research Centre (IFERC-CSC) in the Rokkasho Fusion Institute of QST (Aomori, Japan).