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Meeting MS&T26: Materials Science & Technology
Symposium Progress in High Entropy Materials: Integrating Experiments, Computation, and Machine Learning
Presentation Title Toward Predictive Design of High Entropy Spinels Through Local Structure
Author(s) Christina M. Rost
On-Site Speaker (Planned) Christina M. Rost
Abstract Scope High entropy oxides provide access to an expansive compositional design space in which phase stability and functional behavior are governed by competing enthalpic and entropic contributions. In spinels, cation inversion between tetrahedral and octahedral sites plays a central role in determining functional properties; however, in high entropy spinel oxides (HESOs), inversion is not well described by a single parameter and instead reflects a distribution of local coordination environments not captured by average crystallography. This talk presents an experimental approach to probe local coordination and bond distances in HESOs using X-ray spectroscopy, supported by complementary structural and magnetic measurements. Increasing compositional complexity broadens the range of accessible local environments, with elements such as Zn exhibiting persistent site preference while others display composition-dependent behavior. These findings establish cation inversion in HESOs as a distributional property governed by local chemistry and provide a direct experimental link between local structural environments and magnetic response.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Computational Framework for BCC–B2 Precipitation Strengthening in High Entropy Alloys
Accelerated Discovery of High Entropy High-Temperature Materials by Data-Driven Methodology
Chemical Short-Range Order in Covalent High-Entropy Ceramics and Its Impact on Radiation Tolerance
Composition Design of Refractory High-Entropy Alloys with Machine Learning Models
Compositionally Complex Alloy Nanoparticles via Nanosecond Laser-Induced Dewetting
Compositionally complex (Hf,Zr,Nb,Ti)B2-LaB6 ceramics
Computational Investigation of Thermodynamic Stability in Novel High Entropy MAB Phases Based on the Cr₄AlB₄ Structure
Diffusion Modeling for Homogenization Design of Refractory High-Entropy Alloys
Elasticity and Electronic Structure of Ta-W Alloys
Electronic-Structure-Guided Design of Ductile Tungsten-Based Alloys for Fusion Applications
Energetics and Critical Stresses of Competing Deformation Mechanisms in Metastable Multicomponent Ti Alloys
Entropy, Zentropy and ZENN
From High-Entropy Ceramics to Compositionally Complex Ceramics and Beyond
High Entropy Ceramics: Promises and Problems
Lattice Distortion–Driven Transition from Screw to Edge Dislocation Glide Enhances High-Temperature Strength Retention in Refractory High-Entropy Alloys
Living and Jumping Around in Rough Potentials
Mechanistic Investigation Understanding of Alloying Effects on Catalytically Relevant Features and Subsequent ML Predictions of Adsorption Energies and Electronic Structure in FCC HEAs from DFT, ML and Monte Carlo Simulations
Mixing Ultrahigh Temperature Ceramics: The Role of Enthalpy and Entropy
Predicting Interstitial Elements in Refractory Complex Concentrated Alloys
Predictive Control of Defect Kinetics and Design Damage-Tolerant Concentrated Alloys
Probing Phase Stability in CrMoNbV and HfNbTiV Alloy Systems Using Atomistic Simulations
Rapid On-Demand Synthesis (RODS) of Metallic Structural Materials: An Essential Capability for HEAs
Supply Risk and Cost-Aware Multi-Objective Materials Discovery
Toward Predictive Design of High Entropy Spinels Through Local Structure
Transferability of Universal Machine Learning Interatomic Potentials to Vacancy and Dislocation Defects in Refractory Alloys
Understanding Oxygen Vacancies Energetic in Mg-O Based High Entropy Oxides from DFT
Wide-Temperature Superelasticity of a Zr–Ti–Cu–Ni-Al High-Entropy Alloy

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