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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
Presentation Title Advancements in Parameterization and Validation of Empirical Potentials
Author(s) Tao Liang, Kamal Choudhary, Susan B Sinnott
On-Site Speaker (Planned) Tao Liang
Abstract Scope Molecular dynamics (MD) simulations are often used in conjunction with experimental data, theory, and simulations at other length scales to address problems in materials science and engineering. The most challenging question that MD simulations have faced is: “What is the confidence level associated with the simulation predictions?” The answer to this requires improvement in the transferability of empirical potentials as well as developing the toolbox to quantify the uncertainty of these potentials. Coupling classical MD simulations with existing materials databases and cyberinfrastructures, we are building a toolbox to validate the potentials that are available in LAMMPS. In particular, we have started with validating selected compounds, such as Al2O3, and molecules, such as of hydrocarbons. The results are used to identify the origin of errors associated with the empirical potentials and to propose solutions to ultimately improve the transferability and design of empirical potentials.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Novel Method of Analyzing Constitutive Model Parameters Using Canonical Correlation Analysis
A Statistical FEA Method for Predicting Glass Fracture in Consumer Electronic Products
Advancements in Parameterization and Validation of Empirical Potentials
An Integrated Microstructure Development and Crystal Plasticity Approach with Uncertainty Quantification for Multi-scale Constitutive Model Development.
Automatized Convergence and Error Analyses for High Precision Density Functional Theory Calculations
B-1: Error Reduction in Cross-Sectional Measurements of Materials from Imaged Grayscale Volumes
B-2: Fidelity in Gas Dynamics Simulations
B-3: Numerical Simulation of Ultrasonic Propagation in Calcium Ferrite Melt
B-4: Ab Initio Scaling Laws for the Formation Energy of Interstitial Defect Clusters in Body-centered-cubic Metals
B-5: Coupled Elasto-plastic Self-consistent and Finite Element Crystal Plasticity Modeling: Applications to Sheet Metal Forming Processes
B-6: Finite Element Prediction of Single Particle Cold Spray Impact
B-7: Numerical Simulation of the Mechanical Behavior of Zr-Nb Alloys over a Wide Range of Strain Rates
Community-driven Benchmark Problems for Phase Field Modeling
Density Functionals and the Finite Temperature Properties of Ferroelectric Oxides
Development of Semi-Empirical Potentials Suitable for Simulation of Phase Transformations in Titanium
Evaluation and Comparison of Classical Interatomic Potentials through a User-friendly Interactive Web-interface
Evaluation of Atomistic Potentials for Silicon
Finite Element Analysis of Influence of Phase Distribution and Shape Variation of Phases on Charge Transport in a Dual Phase System
Functional Uncertainty Quantification in Materials Modeling
Hierarchical Multiscale Modeling and Parametric Analysis of Polyvinyl Alcohol/Montmorillonite Nanocomposites
Information-theoretic Tools for Uncertainty Quantification of High Dimensional Stochastic Models
Molecular Dynamics, Dislocation Interactions and Uncertainty
Numerical Simulation of Electomagnetic Field, Flow Field, and Temperature Field in Secondary Cooling Zone of Round Billet under the Impact of Pulsed Magneto-oscillation
Peierls Barrier in Ta-W Alloys: Estimating Aleatory Variability
Quantifying Material Variability and Uncertainty for Welded and Additively-manufactured Structures Using Multiscale A Posteriori Error-estimation Techniques
Quantifying Uncertainty from (Pseudo)potentials for First Principles and Classical Atomistic Simulations
Uncertainty Quantification in Density Functional Theory: Non-intrusive vs. Intrusive Methodologies
Uncertainty Quantification in the Multiscale Simulation of Materials
Uncertainty Quantification of Classical Interatomic Potentials
Uncertainty Quantification, Molecular Dynamics, and the Glass-Transition Temperature of Aerospace Polymers
Using Information Geometry to Relate Parametric Uncertainty and Model Predictivity
Using Metropolis-Hasting Algorithm to Calibrate NiTi Precipitation Model Implemented in MatCalc© Code
Validation and Uncertainty Assessment of Bond-order Potentials for Transition Metals

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