Back to Search Start Over

Computing grain boundary diagrams of thermodynamic and mechanical properties

Authors :
Chongze Hu
Yanwen Li
Zhiyang Yu
Jian Luo
Source :
npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
Publication Year :
2021
Publisher :
Nature Portfolio, 2021.

Abstract

Abstract Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing temperature- and composition-dependent GB diagrams to represent not only equilibrium thermodynamic and structural characters, but also mechanical properties. Specifically, hybrid Monte Carlo and molecular dynamics (MC/MD) simulations are used to obtain the equilibrium GB structure as a function of temperature and composition. Simulated GB structures are validated by aberration-corrected scanning transmission electron microscopy. Subsequently, MD tensile tests are performed on the simulated equilibrium GB structures. GB diagrams are computed for not only GB adsorption and structural disorder, but also interfacial structural and chemical widths, MD ultimate tensile strength, and MD tensile toughness. This study suggests a research direction to investigate GB composition–structure–property relationships via computing GB diagrams of thermodynamic, structural, and mechanical (or potentially other) properties.

Details

Language :
English
ISSN :
20573960
Volume :
7
Issue :
1
Database :
Directory of Open Access Journals
Journal :
npj Computational Materials
Publication Type :
Academic Journal
Accession number :
edsdoj.90ac0acf205b4b94ba33e139c24b233f
Document Type :
article
Full Text :
https://doi.org/10.1038/s41524-021-00625-2