Probing Elastic Isotropy in Entropy Stabilized Transition Metal Oxides: 
Experimental Estimation of Single Crystal Elastic Constants from 
Polycrystalline Materials

Bhaskar, Lalithkumar; Moharana, Niraja; Holz, Hendrik; Ramachandramoorthy, Rajaprakash; Kumar, K.C. Hari; Kumar, Ravi

doi:10.48550/arXiv.2409.13489

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Probing Elastic Isotropy in Entropy Stabilized Transition Metal Oxides: Experimental Estimation of Single Crystal Elastic Constants from Polycrystalline Materials

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Bhaskar, Lalithkumar
Laboratory for High Performance Ceramics, Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras (IIT Madras), Chennai, 600036, India;
Research Center on Ceramic Technologies for Futuristic Mobility, Indian Institute of Technology, Madras (IIT Madras), Chennai 600036, India.;
Nanomechanical Instrumentation and Extreme Nanomechanics, Structure and Nano-/ Micromechanics of Materials, Max Planck Institute for Sustainable Materials, Max Planck Society;

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Holz, Hendrik
Mechanics at Chemical Interfaces, Structure and Nano-/ Micromechanics of Materials, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Nanomechanical Instrumentation and Extreme Nanomechanics, Structure and Nano-/ Micromechanics of Materials, Max Planck Institute for Sustainable Materials, Max Planck Society;

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Ramachandramoorthy, Rajaprakash
Nanomechanical Instrumentation and Extreme Nanomechanics, Structure and Nano-/ Micromechanics of Materials, Max Planck Institute for Sustainable Materials, Max Planck Society;

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Citation

Bhaskar, L., Moharana, N., Holz, H., Ramachandramoorthy, R., Kumar, K. H., & Kumar, R. (2024). Probing Elastic Isotropy in Entropy Stabilized Transition Metal Oxides: Experimental Estimation of Single Crystal Elastic Constants from Polycrystalline Materials. arXiv. doi:10.48550/arXiv.2409.13489.

Cite as: https://hdl.handle.net/21.11116/0000-000F-FAE0-A

Abstract

Single Crystal Elastic Constants (SECs) are pivotal for understanding material deformation,
validating interatomic potentials, and enabling crucial material simulations. The entropy
stabilized oxide showcases intriguing properties, underscoring the necessity for the
determination of precise SECs to establish reliable interatomic potential and unlock its full
potential using simulations. This study presents an innovative methodology for estimating SECs from polycrystalline materials, requiring only two diffraction elastic constants and isotropic elastic constants for crystals with cubic symmetry. Validation using phase-pure nickel demonstrated good agreement with existing literature values, with a maximum 11.5% deviation for C12 values. Extending the methodology to [(MgNiCoCuZn)O], SECs were calculated: 219 GPa for C11, 116 GPa for C12, and 51 GPa for C44. Comparison with literature-reported values from DFT calculations revealed a significant divergence, ranging from 25% to 59% in the bulk
and shear modulus calculated using the Voigt-Reuss-Hill average. To comprehend this
disparity, we conducted DFT calculations and thoroughly examined the factors influencing
these values. This study not only introduces a straightforward and dependable SEC estimation methodology but also provides precise experimental SEC values for [(MgNiCoCuZn)O] entropy stabilized oxides at ambient conditions, crucial for developing accurate interatomic potentials in future research.