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Meeting Materials Science & Technology 2019
Symposium PSDK XIV: Phase Stability and Diffusion Kinetics
Organizer(s) Michael C. Gao, National Energy Technology Laboratory
Hans J. Seifert, Karlsruhe Institute of Technology
Zi-Kui Liu, Pennsylvania State University
Fan Zhang, CompuTherm LLC
Richard A. Otis, Jet Propulsion Laboratory
Aurelien Perron, Lawrence Livermore National Laboratory
Scope Understanding and modeling of phase stability and diffusion kinetics have been a central theme of materials science and engineering with merits in both science and technology perspectives. Advances in computational and instrumentation techniques, cross-scale modeling and novel experimental observations continue to refine our understanding, resulting in design-capable tools for industry and education. This symposium will focus on the temporal and spatial evolution of phase constituents and compositions with due consideration for materials chemistry, processing and applications.

Topics of interest for phase stability and diffusion kinetics include:
• Physics- and mechanism-based theory, modeling and simulations
• Fundamental and applications-oriented experimental observations
• Microstructural modeling with an emphasis on using fundamental data
• Phenomenological expressions and atomistic mechanisms
• Methods generation and interpretation of data and databases
• Cross-scale models and integration methods
• Energetics and diffusivity of crystal defects such as grain boundaries
• High-throughput phase diagram determination
• High-throughput phase tracer diffusion studies
• Multi-scale modeling (including machining learning) utilizing thermodynamic and kinetic data
• Applying high-performance computing to CALPHAD

There is no focus on particular material classes as we are looking forward to learning how researchers in a wide variety of fields are using PSDK-related approaches to tackle problems in all kinds of materials applications, ranging from electronic, structural, energetic, multi-functional and biomaterials.

Invited sessions dedicated to honor the 2019 J. Willard Gibbs Phase Equilibria awardee will headline this symposium.

Abstracts Due 04/05/2019
Proceedings Plan Definite: At-meeting proceedings

A Kinetic Model for Interaction of Iron (II) Oxide with Pure Alumina Refractory under Flash Ironmaking Conditions
A New and Exact Formalism for Describing Diffusion of Solid Binary Alloys in a Temperature Gradient
Ab Initio Modelling of Planar Defects in M23C6
Accelerated Design of Gamma-TiAl Alloys by High Throughput Calculation
Automated CALPHAD Modeling and Uncertainty Quantification of a Ternary System Using ESPEI
Bayesian Uncertainty Quantification and Information Fusion in CALPHAD-based Thermodynamic Modeling
CALPHAD-based ICME Design for Additive Manufacturing: Case Studies with Success and Challenges
CALPHAD in the Cloud: Uncertainty Quantification and Propagation in ICME
CALPHAD Modeling of the Molar Volume of Co-base Superalloys
Close-packed Phases in Nickel-based Superalloys – Investigation of Stabilising Subsystems Using Siffusion Multiples
Closed Form Solution for the Analysis of Compact Interdiffusion Couples
Combinatorial Experimentation and Machine Learning for Materials Discovery
Composition-Dependent Precipitation Kinetics in Fe-Mn-Al-C Alloys
Correlation of Local Order in Multicomponent Alloys with Microstructural Evolution
Defects Diffusion in Concentrated Alloys: Percolation Effects, Sluggish and Chemically Biased Atomic Transport and Phase Stability
Development of an Integrated FEM and Phase Field Approach for Modeling Additive Manufacturing
Divergent Pearlite Growth in Fe-Mn-C Steel: Phase-field Simulations
Effect of Non-dilute Fe and Mo on Atomic Ordering in fcc Ni-Cr Alloys – A First-principles Study
Effects of Extreme Chemical Complexity on the Fundamentals Properties of Multicomponent Concentrated Solid Solution and High Entropy Alloys
Estimation of Measurement Uncertainty in Solid State Diffusion
Experimental Determination of Quinary Interdiffusion Coefficients in Fe-Ni-Co-Cr-Mn System
From Phenomenon to Energy
Genomic Materials Design: From CALPHAD to Flight
Grain Boundary Chemistry and Transport in Nanocrystalline Alloys: Insight from Diffusion Triples
High-Speed High-Throughput Thermodynamic and Phase Equilibrium Calculation and Its Application in Phase Field Simulation
High-Throughput Ab Initio and Machine Learning for Diffusivity Databases
Machine Learning Representations for Grain Boundaries
Metastable Dendrite Morphologies in Impulse Atomized Droplets of Al-alloys
Model Sensitivity Scores for Calculated Phase Equilibria
Multi-Physics Modeling for Analysis of Material Degradation in Advanced Test Reactors
Optimization of Mobility Parameters based on the Relationship to Composition Profiles
PDUQ – Phase Diagram Uncertainty Quantification in Python
PFHub: The Phase Field Community Hub
Phase Equilibria and Interfacial Migration in Palladium Hydrogen Alloys
Phase Field Study of Nucleation, Growth, and Reversion in a Ternary IN625 Analogue
Phase Reversion Kinetics of Thermally Decomposed (α + γ') Phases to γ-phase in U – 10 wt.% Mo Alloy
Phase Stability and Mechanical Properties of High Entropy and Chemically Complex Alloys
Phase Stability in Refractory Metal Silicides
Plutonium Phase Diagrams in the New Edition of the Plutonium Handbook: Experiments and Theory
Pushing Direct Experimental Measurement of Crystallization Kinetics in Phase Change Materials using Multiple Microscopic Techniques
Revisiting Cast Al-Cu Alloy with Advanced Characterization and Modern Supercomputing
Segregation, Segregation Transition and Localized Phase Transformation at Stacking Faults
Short-Range Order Effects Related to Mechanical Properties in Concentrated Solid Solutions
Thermodynamic Modeling for Atomic Layer Etching
Thermodynamic Modeling of Al-Ce Alloys: Predicting Phase Stability for Alloy Design
Thermodynamic Reassessment of Ti-Al-Fe Ternary System Including L21 Ordering, τ2 and τ3 Descriptions
Thermodynamic Simulation and Experimental Validation of Phase Stability in Ni-based Superalloys
Thermodynamics of High-Entropy Alloys
Time-Temperature-Precipitation Characteristics of Nitride Penetration in Austenitic Stainless Steel
Using CALPHAD Approaches to Control Additive Manufactured Microstructures and Properties
Using Thermodynamic Databases in Mesoscale Microstructure Modeling with MOOSE
Utilization of First Principles Results in the Development of CALPHAD Databases

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