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

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 $C_{12}$ values. Extending the methodology to [(MgNiCoCuZn)O], SECs were calculated: 219 GPa for $C_{11}$, 116 GPa for $C_{12}$, and 51 GPa for $C_{44}$. 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.