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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Hierarchical Simplex Sampling: An Efficient Algorithm for Construction of Diverse Microstructural Sets and Delineation of Properties Closures
Author(s) Oliver K Johnson, Christian Kurniawan, Christopher A Schuh
On-Site Speaker (Planned) Oliver K Johnson
Abstract Scope Mesoscale simulations on synthetic polycrystals are becoming increasingly common to investigate the influence of microstructure on mechanical properties, phase transitions, or diffusion. Tools such as Neper and DREAM.3D facilitate the generation of volumetric tesselations and meshes representing two- and three-dimensional polycrystals that can subsequently be subjected to mesoscale simulations (e.g. FEM). While simulation of an individual microstructure is instructive, it also desirable to perform simulations on large sets of microstructures to observe trends and draw more general conclusions regarding the underlying physical phenomena, not masked by the idiosyncracies of a single microstructure. We present a new hierarchical simplex sampling (HSS) algorithm that generates microstructural sets that span their respective microstructure hull and consequently capture the full range of microstructural diversity. We show how HSS can be coupled with existing synthetic polycrystal generation software and used to delineate the space of all theoretically possible properties combinations for a given material system.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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A Dislocation-based Finite Element Modelling of Hydrogen Embrittlement in High-strength Steel Alloys
A New Method of Quantifying Solid-solution Hardening at Various Solute Concentrations Using Molecular Dynamics.
A Phase Field Study of Microstructure Evolution during Additive Manufacturing: Role of Temperature and Viscoplastic Attributes
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Algorithmic Extensions to Phase Field Dislocation Dynamics (PFDD) for Fcc and Bcc metals
Algorithms to Simulate the Structure and Mobility of Nanoscale Dislocation Shear Loops via Atomistic Simulations
An Explicit Methodology for Hierarchical Bridging between Ab Initio and Atomistic Scales
Assessment of Heterogeneous Elastic Strains in Polycrystalline Ti-5Al-2.5Sn and Modeling with Taylor Gradient Enhanced Phenomenological Crystal Plasticity Model
Atomistic Cross-scale Simulations of Crystal Plasticity
Atomistically-informed Chemistry Models for Thermo-chemical Degradation of Ablative Composite Materials
Automated Calculation of First-principles Based Diffusion Coefficients in Non-dilute Alloys
Computational Performance of Phase Field Calculations using a Matrix-free (Sum-Factorization) Finite Element Method
Computational Phonon Manipulation
Computing the Lattice Green Function in Complex Materials
Concepts, Data Bases and Analysis Tools for Dislocation Micro Structures Across the Length Scales
Crack-tip Simulation Validations by XGP Multiscale Methods
Data Fusion and Mining of In Situ Monitoring Sensors, Process Modeling, and Defect Characterization in Powder Bed Fusion Additive Manufacturing
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Developing a Workflow for Process-structure-property Linkage through Monte Carlo and Direct Numerical Simulations
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Discrete Dislocation Dynamics Based Polycrystal Plasticity
Divergent Properties from Divergent Microstructures: The Effect of Polycrystal Instantiation Methods on Macroscopic Materials Properties.
GPU Accelerated Phase Field Dislocation Dynamics: Application to Bi-metallic Interfaces
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High-throughput Evaluation and Comparison of Classical Interatomic-potentials: Structural, Elastic, Defect, Surface and Phonon Properties
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Parallel Algorithms for Hyperdynamics in LAMMPS
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Rational Design and Parametric Uncertainty Analysis of Classical Interatomic Potentials
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