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Molten-Salt Synthesis of Complex Metal Oxide Nanoparticles

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Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides.

V Kocevski¹, G Pilania¹, B P Uberuaga¹

¹Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM, United States.

Frontiers in Chemistry

|September 17, 2021

Summary

Atomistic-scale calculations model disorder in anion-deficient fluorite oxides like pyrochlores. These simulations reveal insights into order/disorder transitions crucial for radiation-tolerant materials.

Keywords:

atomistic material modelling disorder–compounds fluorite pyrochlore short range order (SRO)

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Area of Science:

Materials Science
Computational Chemistry
Solid State Physics

Background:

Oxide materials offer diverse functionality and applications due to their flexible chemistry.
Anion-deficient fluorite structural derivatives, notably pyrochlores, exhibit useful properties, including high radiation tolerance via order-disorder transitions.

Purpose of the Study:

To provide an overview of atomistic-scale calculations for modeling disorder in pyrochlores and related oxides.
To discuss the modeling of defect structures, disordering dynamics, and solid-solution configurations.

Main Methods:

Utilizing molecular dynamics (MD) and density functional theory (DFT) for atomistic-scale calculations.
Modeling the transition from point defects to fully disordered states.
Employing mathematical models to generate ordered solid-solution configurations.

Main Results:

Atomistic calculations are key to understanding the order/disorder transition in these materials.
The modeling process spans from simple defects to complex disordered structures.
Challenges in modeling short-range order were identified.

Conclusions:

Atomistic-scale calculations are essential for understanding and predicting the behavior of disordered oxide materials.
Future models should aim for greater comprehensiveness in representing disordered structures.
This research aids in the development of radiation-tolerant materials.