Grain boundary structure in high-entropy alloys

We report atomistic simulation studies of grain boundary structure in a high-entropy FCC alloy. The simulations are based on empirical interatomic potentials and use massively parallel molecular dynamics techniques at the atomistic level to study the local structure. The studies address a series of...

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Bibliographic Details
Published inJournal of materials science Vol. 55; no. 22; pp. 9173 - 9183
Main Author Farkas, Diana
Format Journal Article
LanguageEnglish
Published New York Springer US 01.08.2020
Springer
Springer Nature B.V
Subjects
Alloys
Analysis
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Computer simulation
Crystallography
Crystallography and Scattering Methods
Degassing of metals
Dynamic structural analysis
Empirical analysis
Entropy
FCC metals
Grain boundaries
High entropy alloys
Interface Science
Materials Science
Metals
Molecular dynamics
Polymer Sciences
Solid Mechanics
Specialty metals industry
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Summary:We report atomistic simulation studies of grain boundary structure in a high-entropy FCC alloy. The simulations are based on empirical interatomic potentials and use massively parallel molecular dynamics techniques at the atomistic level to study the local structure. The studies address a series of pure tilt grain boundaries with random misorientations around the [110] crystallographic axis. We study the relaxed structures using various models and visualization techniques, including analyzing the dislocation content of the boundary region. A main focus is the role that the local composition in the random alloy plays in the structure and energy of the boundaries. This is performed by comparing the structures obtained for the complex random alloy with a corresponding “average atom” material that has the same average properties, but no local randomness. The implications for the overall properties of high-entropy alloys are discussed.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-020-04387-y