Segregation-induced phase transformations in grain boundaries

By T. Frolov, Mark Asta, Yuri Mishin. 2015

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Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that provide direct evidence that GB phase transformations in a single-component GB can continue to exist in a binary alloy. This gives rise to segregation-induced phase transformations with varying chemical composition at a fixed temperature. Furthermore, for such transformations we propose an approach to calculations of free energy differences between different GB phases by thermodynamic integration along a segregation isotherm. This opens the possibility of developing quantitative thermodynamics of GB phases, their transformations to each other, and critical phenomena in the future.

Subfields: Atmospheric Science, Condensed Matter Physics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f6f1c8449593211274a00015df0958b85c637668