Understanding the anomalous thermal behavior of sigma 3 grain boundaries in a variety of FCC metals

TL;DR

This study investigates the unusual temperature-dependent mobility of sigma 3 grain boundaries in FCC metals, revealing different thermal behaviors and linking them to energetic barriers via GIFE analysis.

Contribution

It introduces the use of GIFE surface analysis to predict and explain the anomalous thermal behavior of grain boundaries in FCC metals.

Findings

Antithermal, thermal, and mixed mobility observed in grain boundaries.

Lower energetic barriers associated with antithermal boundary motion.

GIFE curves effectively predict temperature-dependent boundary mobility.

Abstract

We present a case study of the complex temperature dependence of grain boundary mobility. The same general incoherent twin boundary in different FCC metals is found to display antithermal, thermal, and mixed mobility during molecular dynamics synthetic driving force simulations. A recently developed energy metric known as the generalized interfacial fault energy (GIFE) surface is used to show that twin boundaries moving in an antithermal manner have a lower energetic barrier to motion than twin boundaries moving in a thermally activated manner. Predicting the temperature dependence of grain boundary motion with GIFE curves stands to accelerate research in grain boundary science.