Multi-principal element alloys are a novel class of materials that are formed by combining multiple elements in high concentrations and show exceptional properties compared to conventional alloys. These alloys have high configurational entropy due to inherent atomic disorder. The Cauchy–Born rule is a popular homogenization method for linking atomistic to continuum length scales. In this Letter, we use ab initio density functional theory calculations to report that the Cauchy–Born rule, which holds in conventional alloys in the absence of defects, is not valid in multi-principal element alloys. The violation of the Cauchy–Born rule in these alloys is attributed to the presence of atomic disorder due to which the deformations are inhomogeneous. Our results also show the deviations in deformation are related to the magnitude of the stretch and shear by power laws.
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22 April 2024
Research Article|
April 23 2024
Violation of the Cauchy–Born rule in multi-principal element alloys
Swarnava Ghosh
Swarnava Ghosh
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Writing – original draft, Writing – review & editing)
National Center for Computational Sciences, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
a)Author to whom correspondence should be addressed: ghoshs@ornl.gov
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a)Author to whom correspondence should be addressed: ghoshs@ornl.gov
Appl. Phys. Lett. 124, 171906 (2024)
Article history
Received:
February 19 2024
Accepted:
April 15 2024
Citation
Swarnava Ghosh; Violation of the Cauchy–Born rule in multi-principal element alloys. Appl. Phys. Lett. 22 April 2024; 124 (17): 171906. https://doi.org/10.1063/5.0204091
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