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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Methods for Uncertainty Quantification, Model Validation, and Stochastic Predictions
Presentation Title Density-Functional Theory Energy Density Method: Extracting Information and Identifying Finite-size Errors
Author(s) Bora Lee, Min Yu, Dallas R Trinkle
On-Site Speaker (Planned) Dallas R Trinkle
Abstract Scope The density-functional theory energy density method (DFT-EDM) is a powerful tool to analyze defect energy, stress distribution, and finite-size effects by partitioning the energy of a structure into atomic energies from a single calculation. This analysis technique has been used to compute interface energies between Au and TiO<sub>2</sub>, point defect energies, and now steps on a rutile TiO<sub>2</sub> (110). First-principles studies of line defects in boundaries are difficult and rare due to the large simulation sizes required and the need for systematic studies of finite-size effects. We find a step-step interaction inversely proportion to the square of the step separation, while the interaction prefactor changes abruptly at small separations coincident with changes in the surface stress distribution. This and other finite-size effects can be identified using the EDM within a single simulation.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Accuracy of Kinetics in Coarse-Grained Molecular Dynamics
Advancements in Methods for Materials Discovery and Validation
Assessing the Accuracy of DFT Formation Energies
Atomistic Study of Carbon Nanotubes: Effect of Cut-off Distance
Bayesian Calibration of a Physical Model for Plastic Flow Behavior of TRIP Steels
Citrination: Open Infrastructure for Ingesting, Storing, and Mining Materials Data
Computational Simulation and Physical Validation of Welded Aluminum Structures
Data Analysis in Mesoscale Model of Ductile Damage
Database Optimization for Empirical Interatomic Potentials
Density-Functional Theory Energy Density Method: Extracting Information and Identifying Finite-size Errors
Density Functional Theory and Prediction of Energy Storage Materials Properties
Development of the ReaxFF Force Field for Complex Materials and Interfaces
Effect of K-point Convergence on Derived Properties for Pure Crystals
Elasticity Size Effects in ZnO Nanowires and Subjective Definitions of Cross-sectional Area: An Overlooked Source of Uncertainty
Evaluation of Phase-Field Models Through Stochastic Quantification of Microstructure and Data Analytics
Exploring the Effects of Micro-texture on Engineering-scale Performance
Functional Uncertainty Quantification for Multi-fidelity and Multi-scale Simulations
Grain Deformation in a Cast Ni Superalloy: Comparing Experimental and Modelling Results
How Important are the Smallest Grains on Grain Aggregate Mechanics?
Materials and Data Development for Airframes
Microstructure-Uncertainty Propagation in Sheet Metal Forming FE-Simulations
Multiscale Modeling of with Quantified Uncertainties and Cloud Computing: Towards Computational Materials Design
Probabilistic Homogenization of Crystal Plasticity Modeling for Ti Alloys
Quality Control: Has Your DFT Code Been Δ-approved?
Quantifying Model-Form Uncertainty in Molecular Dynamics Simulation
Searching Transition States under Model-Form Uncertainty in Density Functional Theory Simulation
Uncertainty Propagation in a Computational Fatigue Model of an Airframe Structure
Uncertainty Quantification Algorithms for Large-scale Systems
Uncertainty Quantification and Propagation for Validation of a Microstructure Sensitive Model for Prediction of Fatigue Crack Initiation
Understanding the Effect of Experimental Uncertainty on the Multistage Fatigue Model
Using Correlations between Materials Properties in Potential Development Procedure for Metals

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