Phase stability and distortion in high-entropy oxides

By G. Anand, Alex P. Wynn, C. M. Handley, C. Freeman. 2017

248 citations recorded by the source corpus.

Abstract The present investigation demonstrates how configurational entropy stabilises rock-salt type single phase multi-component solid solution oxides. Classical simulations have been used to extensively sample the configurational landscape of such oxides using both random and genetic algorithm sampling strategies. The thermodynamic properties including the enthalpy and free energy of various oxide mixes have been calculated to show the influence of the chemical identity of the oxides on the phase stability. Additionally, a distance analysis between all the cation-cation and cation-anion pairs has been carried out in order to quantify the distortion in the lattice. The correlation between the multiplicity of cations in such systems with consequent enthalpy and configurational entropy has been enumerated and its relation with emergent distortion has been analysed.

Subfields: Aerospace Engineering, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/3eda4f179ff469fc54c5bde05fa08f59f32de840

Citations in the corpus

• First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics (2019, unknown): “The formation of the nanoplates may be due to the presence of a small scale of the phase separation during the solid solution formation process [3,50,51].”