Grain boundary segregation prediction with a dual-solute model

Abstract

Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However, previous GB segregation predictions using this method relied heavily on single-solute segregation energy spectrum without solute-solute interactions, which were often incorporated through a fitting parameter. In this work, we developed a dual-solute model whose segregation energy spectrum intrinsically incorporates solute-solute interactions. It was first validated for GB segregation prediction in the Al-Mg system and then extended to several other distinct binary alloy systems. The dual-solute model shows significant improvement over the single-solute model and can accurately predict the real segregation states obtained by hybrid Molecular Dynamics/Monte Carlo simulations within a broad temperature range with different solute concentrations before forming secondary phases. This dual-solute model provides an effective method for accurately predicting GB segregation in nanocrystalline metals.

47 pages, 8 figures in main manuscript, 6 figures in supplemental

References in corpus (4)

• Robust Structural Identification via Polyhedral Template Matching
• A scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
• Can Symmetric Tilt Grain Boundaries Represent Polycrystals?
• Grain Boundary Segregation Predicted by Quantum-Accurate Segregation Spectra but not by Classical Models

Cited by in corpus (4)

• Grain boundary interstitial segregation in substitutional binary alloys
• Grain boundary solute segregation across the 5D space of crystallographic character
• Disconnection formation via segregation-induced grain boundary phase transitions
• Predicting co-segregation in alloys with solute-solute interactions