35 citations · 146 across the 12 of their papers we have counts for
12 papers
Ionic Diffusion Properties of Rare-Earth High-Entropy Oxides from a Machine-Learned Interatomic Potential
Mary Kathleen Caucci, Billy E. Yang, Saeed S. I. Almishal +2
Rare-earth high-entropy oxides (RE-HEOs) have emerged as a promising class of functional ceramics for solid-state electrochemical applications due to their chemical complexity, str…
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…
Resolving Structural Transitions in Lanthanide High-Entropy Oxides
Billy E. Yang, Saeed S. I. Almishal, Sai Venkata Gayathri Ayyagari +6
We report a temperature-composition phase diagram for the chemically disordered and CeO2-LA2O3 high entropy oxides (HEOs), where LA denotes equimolar Y, La, Sm, and Pr, delineating…
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…
Lanthanide L-Edge Spectroscopy of High-Entropy Oxides: Insights into Valence and Phase Stability
Gerald R. Bejger, Mary Kathleen Caucci, Saeed S. I. Almishal +4
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic st…
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,…
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…
Performance of Exchange-Correlation Approximations to Density-Functional Theory for Rare-earth Oxides
Mary Kathleen Caucci, Jacob T. Sivak, Saeed S. I. Almishal +4
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting…
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.…
Untangling individual cation roles in rock salt high-entropy oxides
Saeed S. I. Almishal, Jacob T. Sivak, George N. Kotsonis +10
We unravel the distinct roles each cation plays in phase evolution, stability, and properties within Mg1/5Co1/5Ni1/5Cu1/5Zn1/5O high-entropy oxide (HEO) by integrating experimental…
Order evolution from a high-entropy matrix: understanding and predicting paths to low temperature equilibrium
Saeed S. I. Almishal, Leixin Miao, Yueze Tan +9
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and press…
Cluster expansion by transfer learning for phase stability predictions
A. Dana, L. Mu, S. Gelin +2
Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting pha…