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Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on Alloy Microstructure Science and Engineering
Presentation Title Linking Phenomenological Theories of Phase Transformations to First-principles Descriptions of Solids
Author(s) Anton Van der Ven
On-Site Speaker (Planned) Anton Van der Ven
Abstract Scope A large class of phase transformations in the solid state connect phases that have a symmetry group/subgroup relationship. Phenomenological theories of such phase transitions rely on free energies that are functions of relevant order parameters that track symmetry breaking perturbations relative to a high symmetry parent phase. Such theories serve as the foundation to generalized phase field models that are increasingly proving invaluable in the study and design of new materials. A key challenge with phenomenological theories, however, is a determination of the thermodynamic potentials and kinetic coefficients that they rely upon. In this talk I will describe first-principles statistical mechanics approaches with which to parameterize the ingredients to phase field models of order-disorder, structural and magnetic phase transformations. Algorithmic approaches to identify order parameters for ordering reactions and structural transformations will also be described. The approach will be illustrated for battery materials, high temperature alloys and complex magnetic materials.
Proceedings Inclusion? Planned:
Keywords Phase Transformations, Computational Materials Science & Engineering, Modeling and Simulation

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

3D Diffuse Scattering, Displacement Short-range Ordering, and Phonons in Pre-martensitic State
A Novel Growth Mechanism of the Alpha Phase in Titanium Alloys
A Specialty Alloy Manufacturer’s Perspective of How Computation Modeling of Microstructure Evolution Can Help with Alloy Design and Product Development
CALPHAD-based Kinetic Simulations for Metallurgical Practices
Characterization and Modeling of Concurrent Precipitation in Mg-Al-Sn Alloys Using an Improved Kampmann-Wagner Numerical (KWN) Model
Combined Creep and Fatigue Modeling
Data for Quantitative Phase Field Modeling
Determination of Mechanistic Information for Simulation Schemes of Transformation Pathways and Deformation Behavior in B2/BCC Refractory Complex Concentrated Alloys
Dynamic Local Phase Transformations: A New Creep Strengthening Mechanism in Ni-Base Superalloys
Explore the Shear Component in Precipitate Plate Formation in Light Alloys
Friction-mediated Subsurface Structural Transformations
High-Throughput Experiments for Computational Thermodynamics and Kinetics
Invention and Applications of Universal Machine Learning Interatomic Potential
Is Molar Gibbs Free Energy Always a Chemical Potential?
Linkage between Microstructure and Mechanical Properties in Alpha-Beta Titanium Alloys
Linking Phenomenological Theories of Phase Transformations to First-principles Descriptions of Solids
Nucleation Mechanisms of GP Zones and η′ Precipitates in Al-Zn-Mg Alloys
On Slip Irreversibility during Cyclic Deformation of FCC Alloys
Ordering Induced Phase Stabilities and Transformation Pathways in FCC Based Complex Concentrated Alloys or High Entropy Alloys
Perspectives on Metal Science for Materials Design
Revisiting Classic Recrystallization Experiments with Modern Simulation: Understanding the Mechanisms Behind the Development of Cube Orientation in Medium to High Stacking-fault Energy FCC Metals
Self-assembled Nanostructures in Coherent Two-phase Systems: Crystallography Theory
Shuffle Transformation in Titanium Alloys
Stability and Growth Kinetics of Deformation Twin Embryos in Beta Ti Alloys
Thermodynamic and Kinetic Studies on Microstructure Changes in Additive Manufacturing
Through-process Modeling of Local Mechanical Properties of Cast Aluminum Alloys
Unlocking the Versatility of Additive Manufacturing: Alloy Development and Materials Discovery for Resource-constrained Environments Based on Commercial Feedstock Materials
William Hume-Rothery Award Lecture: Deformation Pathway Engineering and Compositionally and Structurally Modulated Alloy Design

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