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Home » New Publication! “Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles”

New Publication! “Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles”

April 29, 2022 By Matt Webb

Abstract: Entropic stabilization has evolved into a strategy to create new oxide materials and realize novel functional properties engineered through the alloy composition. Achieving an atomistic understanding of these properties to enable their design, however, has been challenging due to the local compositional and structural disorder that underlies their fundamental structure-property relationships. Here, we combine high-throughput atomistic calculations and linear regression algorithms to investigate the role of local configurational and structural disorder on the thermodynamics of vacancy formation in (MgCoNiCuZn)O-based entropy-stabilized oxides (ESOs) and their influence on the electrical properties. We find that the cation-vacancy formation energies decrease with increasing local tensile strain caused by the deviation of the bond lengths in ESOs from the equilibrium bond length in the binary oxides. The oxygen-vacancy formation strongly depends on structural distortions associated with the local configuration of chemical species. Vacancies in ESOs exhibit deep thermodynamic transition levels that inhibit electrical conduction. By applying the charge-neutrality condition, we determine that the equilibrium concentrations of both oxygen and cation vacancies increase with increasing Cu mole fraction. Our results demonstrate that tuning the local chemistry and associated structural distortions by varying alloy composition acts an engineering principle that enables controlled defect formation in multi-component alloys.

Full text available from npj computational materials

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Our work is multidisciplinary. We employ concepts and tools from the fields of materials science, chemistry, physics and electrical engineering to develop new methods to investigate and engineer … Read More

News

New Publication! “Geometric defects induced by strain relaxation in thin film oxide superlattices.”

November 10, 2022 By Matt Webb

New Publication! “Nanophotonic control of thermal emission under extreme temperatures in air”

September 29, 2022 By Matt Webb

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