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About this Symposium
Meeting 2019 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium – Bulk and Interfacial Thermodynamics of Complex Materials: Insights Derived from Integrating Modeling and Experiment
Sponsorship TMS: Alloy Phases Committee
Organizer(s) Raymundo Arroyave, Texas A&M University
Michael C. Gao, National Energy Technology Laboratory
Jeffrey J. Hoyt, McMaster University
Saryu Jindal Fensin, Los Alamos National Laboratory
Scope This symposium will survey recent progress in the predictive modeling and measurement of bulk and interfacial thermodynamic and kinetic properties of materials. Progress in this area has been critical over the past decade in enabling strategies for accelerated materials design, and is increasingly being leveraged in the area of advanced manufacturing. The focus of the symposium will be to bring together experts in first-principles thermodynamic calculations, advanced experimental characterization and thermochemistry methods, and CALPHAD modeling to assess the current state of the art as it relates to complex materials. Of special interest will be strategies for making links across these areas, to enable advanced fundamental understanding and accurate modeling of materials with multicomponent chemistries and disordered structures. Six sessions are planned, covering topics of bulk and interfacial thermodynamic and chemical properties, in alloys, complex oxides and related structural and functional materials. The session is by invitation only.
Abstracts Due 07/16/2018
Proceedings Plan Planned: Supplemental Proceedings volume
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

Asymmetric line segregation at faceted Si grain boundaries
Band Gap Formation in Classic Oxide Mott Insulators and the Surprising Use of Special Quasirandom Structure (SQS) Construct for Spin Alloys
Beyond Cluster Expansion: New Approaches for Alloys
Beyond modeling of phase-based properties
CALPHAD modeling, moving forward
Challenges in scale-bridging computational materials science
Chemical Short Range Order in Molten Ni Based Superalloys
Dendrite Orientation Transition Controlled by Liquid Composition
Effect of Point Defects on Nucleation and Solid-Liquid Interface Migration
Energetics of non-stoichiometric stacking faults in Fe-Nb alloys: An ab initio study
High entropy alloys from high throughput calculations: understanding material-specific variations from Hume-Rothery rules
Implementation of the ICME approach in a master course in materials science and simulations
Insights into the oxidation mechanisms of Ti and Ni alloys
Interface and defect free energies from atomistic simulations
Interfacing ab initio calculations, Calphad models, thermodynamic databases, web interfaces and visualization tools
Inverse Band Structure Design via Materials Informatics
Kinetic Coefficients for Dipolar Molecular Crystal Growth from the Melt
Machine Learning Applications in Materials Modeling, Data and Imaging
Modeling Transitions at Interfaces
Modelling structural materials in realistic environments by ab initio thermodynamics
OpenCalphad - Thermodynamics for Phase Diagrams and Simulations
Phase stability and magnetic properties of Fe-Cr-Ni-Mn high entropy alloys from first-principles and Monte-Carlo simulations
Precursors to frustration in the lattice dynamics of ferroic materials
Predicting the interfacial reactions between electrodes and solid-state electrolytes or coatings
Ramifications of Interfacial Compositional Phase Transformations
Rational design of surfaces and nanoparticles using cluster expansions
Rethinking Diffusivity of Ni50Al50 Melt under Extreme Conditions: An ab initio Molecular Dynamics Study
Stability of Cu6Sn5, a First-principles Study
Structure and dynamics of chemically heterogeneous metal-metal solid-liquid interfaces
The chemical potentials of atoms and vacancies in mechanically stresses solids
The Materials Project for Computational Materials Design
The search for high entropy alloys: a high-throughput ab-initio approach
Thermal expansion anomalies of silicon originate primarily from phonon anharmonicity with zero-point energy
Thermodynamics of dynamically unstable crystals
Uncertainty quantification for solute transport modeling
Using Phase Field Simulations to Determine Grain Boundary Properties
William Hume-Rothery Award Recipient: Order within Disordered Materials – Insights into the Nature and Impact of Short-Range Order in Concentrated Solid Solutions


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