6 papers
Compositional and Oxygen-Vacancy Effects on Phase Stability and Electronic Properties in Ceria-Based Lanthanide High-Entropy Oxides
Mary Kathleen Caucci, Billy E. Yang, Gerald R. Bejger +5
Cerium-based lanthanide high-entropy oxides (LN-HEOs) are promising candidates for solid-state electrolyte (mass transport) applications due to their ability to accommodate high co…
Exploring Cation Selection and Disorder within Entropy-Driven O (=Zr/Hf, =Nb/Ta) Oxides
Jacob T. Sivak, R. Jackson Spurling, Jon-Paul Maria +1
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of O ( = Zr/Hf, = Nb/Ta) oxides using first-princi…
Chemically-Disordered Transparent Conductive Perovskites with High Crystalline Fidelity
Saeed S. I. Almishal, Pat Kezer, Yasuyuki Iwabuchi +16
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to act…
Maximizing solubility in rock salt high-entropy oxides
Matthew Furst, Joseph Petruska, Dhiya Srikanth +5
To explore and quantitatively map the cation-size mismatch solubility limits in high-entropy oxides (HEOs), we report on Ca substitution in prototypical MgCoNiCuZnO, because…
Thermodynamics-Inspired High-Entropy Oxide Synthesis
Saeed S. I. Almishal, Matthew Furst, Yueze Tan +8
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here,…
Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential
Jacob T. Sivak, Saeed S. I. Almishal, Mary K. Caucci +7
High-entropy materials shift the traditional materials discovery paradigm to one that leverages disorder, enabling access to unique chemistries unreachable through enthalpy alone.…