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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Ab-Initio Investigation of Jahn-Teller Distortions within High Entropy Oxide Systems Using Recently Developed Meta-GGA Functionals
Author(s) Jacob Tyler Sivak, MaryKate Caucci, Saeed Almishal, Christina Rost, Ismaila Dabo, Jon-Paul Maria, Susan Sinnott
On-Site Speaker (Planned) Jacob Tyler Sivak
Abstract Scope High-entropy oxides (HEOs) are characterized by populating the cation sublattice with many elements at random which results in extreme chemical disorder at the atomic scale. Developing an understanding of the effect of this disorder on the resulting properties of HEOs is a necessary requirement for future functional property design yet remains difficult to determine experimentally. Here we focus on investigating Jahn-Teller (JT) distortions present within the prototypical Mg1/5Co1/5Ni1/5Cu1/5Zn1/5O rocksalt HEO as well as other HEO compositions and their effects on both structural and electronic properties using density functional theory. The strongly constrained and appropriately normed (SCAN) family of meta-generalized gradient approximation (meta-GGA) functionals are used to study these distortions, eliminating the need for empirically fitted corrections such as Hubbard U. Calculation results are compared to experimental observations of both thin film and bulk samples with collaborators within our interdisciplinary team at the Penn State MRSEC.


A New Modified Embedded Atom Method Potential to Understand Plasticity in VNbTaTiZr High Entropy Alloy
Ab-Initio Investigation of Jahn-Teller Distortions within High Entropy Oxide Systems Using Recently Developed Meta-GGA Functionals
Charge-Density based Convolutional Neural Networks for Property Prediction in High Entropy Alloys
Computational Microstructural Design for Multi-phase Multi-principal Element Alloys
Computational Studies of Deformation Twinning in BCC Complex Concentrated Alloys
Critical Shear Stress Distribution and Average Dislocation Mobility in FeNiCrCoCu High Entropy Alloys Computed via Atomistic Simulations
Effect of Elasticity in Microstructural Evolution of Multi-component, Multi-phase System
Effects of Chemical Short-range Order in Medium Entropy Alloy CoCrNi
First-principles Study for Discovery of High-entropy MXenes
Hybrid Machine Learning Approach for Designing Refractory High Entropy Alloys
Microstructural Engineering via Heat Treatments in Multi-principal Element Alloy Systems with Miscibility Gaps
Modelling and Simulation on Mechanical Behavior of High-entropy Alloys
Phase Field Simulation of AgCuNi Ternary Alloy: Exploring Ag-CuNi Precipitation and Immiscibility
Predicting Ideal Shear Strength of Dilute Multicomponent Ni-based Alloys by an Integrated First-principles, CALPAHD, and Correlation Analysis
The Elastic Properties and Stacking Fault Energy of FeNiMoW
Yield Strength-Plasticity Trade-off and Uncertainty Quantification in ML-based Design of Refractory High-entropy Alloys

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