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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

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Updated: Sep 19, 2025

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

Published on: May 29, 2018

Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential.

Jacob T Sivak¹, Saeed S I Almishal², Mary Kathleen Caucci¹

¹The Pennsylvania State University, Department of Chemistry, University Park, Pennsylvania 16802, USA.

Physical Review Letters

|June 18, 2025

Summary

This summary is machine-generated.

High-entropy materials utilize disorder for novel chemistries. This study integrates computation and experiment to map single-phase rocksalt high-entropy oxides, identifying new compositions.

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Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

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Area of Science:

Materials Science
Solid State Chemistry
Computational Materials Science

Background:

High-entropy materials offer unique properties by leveraging chemical disorder.
Traditional materials discovery often relies on enthalpy, limiting access to certain compositions.
Rocksalt high-entropy oxides are a promising class of materials with tunable properties.

Purpose of the Study:

To develop a self-consistent computational-experimental approach for exploring single-phase rocksalt high-entropy oxides.
To accurately map the composition space of these materials.
To identify new, stable single-phase rocksalt high-entropy oxide compositions.

Main Methods:

Utilized a machine-learning interatomic potential for rapid and accurate simulations.
Employed two key descriptors: bond length distribution and mixing enthalpy.
Integrated computational predictions with experimental validation.

Main Results:

Successfully mapped the high-entropy composition space for rocksalt oxides.
Accurately predicted the single-phase stability of known compositions.
Identified dozens of new potential single-phase rocksalt high-entropy oxide compositions.

Conclusions:

The integrated computational-experimental approach is effective for discovering single-phase high-entropy oxides.
Bond length distribution and mixing enthalpy are valuable descriptors for this class of materials.
Numerous novel compositions for single-phase rocksalt high-entropy oxides await experimental discovery.