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Meeting MS&T26: Materials Science & Technology
Symposium Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
Presentation Title Atomistic Modeling of Grain Boundary Effects in Refractory Metal Oxides
Author(s) Samuel Wagers, Adib Samin
On-Site Speaker (Planned) Samuel Wagers
Abstract Scope This work investigates the transport, thermal, and mechanical properties of refractory metal oxide grain boundaries through the development of interatomic potentials combining long-range electrostatics with short-range Buckingham and embedded atom interactions.  Vacancy transport is characterized using Parallel Replica Dynamics (PRD) to identify transitions and Nudged Elastic Band (NEB) calculations to determine migration barriers. Analysis of grain boundary structures exhibit anisotropic diffusion and thermal transport, with behavior dependent on local boundary structure. Fracture behavior is also evaluated and compared across multiple boundary structures and bulk material, linking grain boundary structure to transport and mechanical response.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

4D Observations of Microstructural Evolution in Textured and Untextured Alumina
A First Principles Study on the Role of Grain Boundaries in the Oxidation of Refractory Metals
Ab Initio Informed Prediction of Grain Boundary Energy in MgO
Abnormal Grain Growth as a Microstructural Proxy for Grain Boundary Diffusion in Eu-Doped MgAl2O4 Diffusion Couples
Anisotropic Phase-Field Models of Polycrystalline Evolution
Atomistic Modeling of Grain Boundary Effects in Refractory Metal Oxides
Atomistic Structure and Dynamics of Aliovalent Dopants in Oxide Grain Boundaries
Boron-Induced Grain Boundary Phase Transitions in Tungsten
Chemoelastic Effects, Phase Equilibria, and Uphill Diffusion in Cu-Pd Nanoparticles
Correlative Electron Microscopy of Grain-Boundary Chemistry, Defects, and Strengthening in Metastable Mg–Ti Thin Films
Coupled Evolution of Grain Boundaries and Precipitate-Matrix Interfaces in Aluminum Alloys Under Pulse-Heated Dynamic Loading
Decoupling Effects of Complexion Nucleation and Propagation on Driving Abnormal Grain Growth Using Monte Carlo Grain Growth Simulations
DFT Quantification of Volumetric and Interfacial Energies Involved in Epitaxial Stabilization of Columbite SnO2
Direct Imaging-to-Simulation Phase Field Method for Quantifying Texture-Induced Anisotropy in Effective Electrical Conductivity of Composite Materials
Effect of Sodium Doping and Electric-Field-Assisted Testing on the Mechanical Response of SPS-Sintered YSZ and MgAl2O4 Ceramics
Energetic Contributions to Phase Stability in (AlₓGa₁₋ₓ)₂O₃: A Combined DFT and MOCVD Study
Evolution of Special Grain Boundaries During Heat Treatment and Their Impact on Magnetic Properties of Low-Carbon Alloys
Experimental Assessment of the Influence of TiO2 Grain Size on Grain Boundary Energy Values Derived using the Mullins Analysis
Five-Dimensional Grain Boundary Character Distribution of Shock Loaded Commercially Pure Alpha-Titanium From Near-Field High-Energy Diffraction Microscopy
Grain Boundary Migration in the Presence of Singular Boundaries
Grain Boundary Structure Governs Stress-Induced Hydride Nucleation and Crack Initiation in Titanium: An In Situ TEM Study
Heating-Rate Effects on Abnormal Grain Growth in Eu-Doped MgAl2O4 Spinel
Hydrogen-Mediated Transition in Grain Boundary Migration Mechanisms in Pure Nickel: Insights from Atomistic Simulations
Influence of Grain Boundary Energy on the Complexion Transition at Grain Boundaries in Au-Pt Alloys
Inverse Prediction of Erosion-Minimizing Parameters for Aluminum Alloys Using ML-Based Optimization
Mo-SiC Interface’s Behavior Under Annealing: Phase Evolution Mechanisms and their correlation with mechanical properties.
Multi-Scale Computational Study of Hydrogen Adsorption and Phase Transitions in Metal-Hydrides for Energy Storage
On Grain Boundary Engineering of Austenitic Stainless Steels
On the Generality of Σ3 as the Preferred Orientation at Interfaces of Crystals
Orientation-Dependent Surface Energies in Nanocrystalline Y2O3 and Their Role in Sintering
Processing-Controlled Grain Size Effects on Creep In nanocrystalline Au Thin Films
Stoichiometry Compensating Planar Defects in Sr-Rich SrTiO3
Surface and Interface Dynamics During Early-Stage Metal and Alloy Oxidation
Synthetic Driving Force Molecular Dynamics Method for Calculating Solid-Liquid Interfacial Properties In and Out of Equilibrium
The Influence of Electric Fields and Charge-Compensating Defects on Grain Growth in Alumina
Toward Ultrafast Metal-Insulator Transition of Vanadium Dioxide
Tracing Recrystallization Nucleation Pathways in High-Purity Aluminum by In-Situ EBSD
Unraveling the Dynamics of Grain Boundary Transformations
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