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About this Abstract

Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Development and Integration of Calphad Databases and Software Tools for Alloy and Gradient Designs

Author(s)

Aurelien Perron, Nicholas Ury, Brandon Bocklund, Kaila Bertsch, Joseph McKeown

On-Site Speaker (Planned)

Aurelien Perron

Abstract Scope

Efforts at LLNL regarding CALPHAD database and software developments will be presented with an emphasis on their use for alloy and gradient designs. Specifically, latest developments in the pycalphad (https://pycalphad.org), ESPEI (https://espei.org), and kawin (https://kawin.org/) open-source software packages and their application to designing functionally graded materials will be discussed. Then, the LLNL’s Materials Acceleration Platform (MAP) running on high-performance computers and handling CALPHAD-based, analytical and machine-learning models will be introduced to tackle the challenging task of screening and optimizing new alloys for multiple properties in a vast composition space. We will highlight the design of new refractory alloys targeting high yield strength and ductility at elevated temperatures with constraints on phase stability in a 9-element composition space. Finally, alloy design case studies using The Alloy Optimization Software (TAOS, https://softwarelicensing.llnl.gov/product/taos) will be presented. This work was performed under the auspices of the U.S. DOE by LLNL under contract DE-AC52-07NA27344.

Proceedings Inclusion?

Planned:

Keywords

Other, Other,

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Hybrid Methodology Based on First-Principles Calculations and Calphad to Predict the Ni-Co Phase Diagram Incorporating Configurational, Vibrational and Magnetic Contributions

A Magnetism-Aware Interatomic Machine-Learning Potential: Application to Surface Phase Diagrams for Magnetite

A Multiscale Model of Radiation-Modified Oxide Growth

A Phase-Field Modeling of Solidification During Strip Casting of Nd-Fe-B Permanent Magnets

Activation Entropy Helps Explain Anomalous Flow Stress Temperature Dependence in Copper

An Efficient Method for Calculating Gibbs Free Energy and Thermal Expansion of Anharmonic Materials

Bayesian Design of Experiments for Calphad Modeling

Calphad-Based Modeling of Microstructure Evolution in Additive Manufacturing of Metallic Alloys

Calphad-Based Modeling of Microstructure Evolution in Fe/Mn-Rich Aluminum Casting Alloys

Can Simulations Reproduce Experiments?

Characterizing Thermodynamic Predictions Across Interatomic Potentials

Cluster Dynamics Modeling of Radiation-Induced Charged Point Defects in a GaAs p-i-n Junction

Collective Nature of Phonon Energies Beyond Harmonic Oscillators

Computationally Accelerated Design of Dynamically Controlled Pathways of Growth for 2D Materials

Computing, Measuring and Using the Entropy of Materials

Data-Driven Design of Next-Generation Superalloys: Combining Thermodynamic Modeling and Machine Learning for Optimized Mechanical Performance

Defect Energy Formalism for CALPHAD Thermodynamics of Dilute Point Defects

Developing a First-Principles-Based Electrochemical Stability Workflow for the Prediction of Passivation Kinetics

Development and Integration of Calphad Databases and Software Tools for Alloy and Gradient Designs

Development of an Integrated Computational Materials Engineering (ICME) Framework for Microstructure Evolution in Complex Processes

Diffusion in the TiN and Ti₂N Systems: The Case of N, Ti and O

Diffusion Under Variable Molar Volume: Continuum Theory and Phase-Field Modeling

Dislocation-Induced Ductile Fracture and the Underlying Processes

Dynamics of Interface Phase Evolution in Low-angle Grain Boundaries in Tungsten

Electronic Structure Origin of the B2 Phase Stability Among Refractory Metals

Encoding Locality in an Alloy Cluster Expansion for More Efficient Atomistic Simulations

Engineering Ferroelectricity Through Phenomenological Thermodynamics of Wurtzite Mg_xZn_1-xO Thin Film: a CALPHAD and First-Principles Informed Approach

Entropy-Stabilized Oxides: A Computational Design Strategy

Exploring Chemical Trends Across Planar Defects in Mg

Extending Metadynamics to Binary Alloys for Solid-Liquid Interfacial Energy Evaluation

First-Principles-Based Prediction of Phase Diagrams of High Entropy Alloys

First-Principles Explanation of External Magnetic Field Effects on Carbon Diffusion in bcc Iron

First-Principles Monte Carlo Simulations for Predicting Thermodynamic Stability of High-Entropy Materials

First-Principles Thermodynamics and Kinetics of Multi-Principal Element Alloys

Foundational Graph Atomic Cluster Expansion for Atomistic Thermodynamic and Kinetic Simulation

H-18: Analysis of Microstructure and Interfacial Characteristics in Q&P Steels Using Phase-Field Model

H-19: Applications of ChemApp for Python in Sustainable Materials Design

H-22: Investigating Collision Energy and Strain Evolution in Cryomilling via DEM

H-23: Molecular Dynamics Analysis of Asperity Part Removal of Metal Film by Plasma

H-24: Phase-Field Simulation of Ternary System Involving Stoichiometric and Solution Phases

H-26: Tailoring Superelastic Behavior in NiTi SMAs via 1D Compositional Modulation: A Calibrated Phase‑Field Framework

H-27: Visualizing Properties of High Entropy Alloys With SymPlex Plots

Large-Scale Materials Modeling Using DFT-FE

Machine Learning Assisted Compositional Exploration for Sluggish Vacancy and Interstitial Dumbbell Diffusion in High Entropy Alloys

Malmsgraf: Harnessing Generative Deep Learning Towards a Unified Model for Predictive Metallography

Measuring Solid-Liquid Interfacial Properties Outside of Equilibrium

Mesocrystals Formation via Spinodal Decomposition

Modeling Thermal Expansion Coefficient in Ni-Based Superalloys

Multiphase-Field Modelling of Thermo-Chemo-Mechanically Coupled Microstructural Processes in Materials

Numerical Study of Fluid Flow and Solidification Under the Influence of an EMBr in a Thin Slab Caster

Numerical Study of Magnetohydrodynamic and Heat Transfer of Steel During Electromagnetic Stirring in the Ladle Furnace With Different Coils Designs

Phase-Field Simulations of Nucleation, Growth, and Coarsening of β1 Precipitates in Mg-Nd Alloys

Predicting The Kinetic Behavior of Gradient Materials

PRISMS-PF 3.0: Improvements in Performance, Added Capabilities, and New Applications of the PRISMS Phase-Field Framework

Quantifying Atomistic-Continuum Models for Studying Plasticity Effects During Rapid Solidification

Quantitatively Predict Chemical Diffusivity When Intrinsic Diffusivity is a Function of Concentration

Simulating Hierarchical Compositional and Thermal Structures in W-Cr Using a Fluctuation-Governed Cahn-Hilliard Model

Simulating Kinetic Ordering in Alloys Using DFT-Based Ising Models

Solute Effects on Grain Boundary Stiffness: Implications for Stabilizing Grain Growth

Study of Multiphase Zirconium Oxidation Using Phase-Field Modeling

Systematic Modeling of Precipitation Phases – Case Study on the M₆X (X=C, N) Phase in Steels

Temperature Induced Migration of \Sigma3[112] Twin Boundaries in NiCr Alloys

The Role of {101 ̅2} Tension and {112 ̅2} Compression Twins on the Alpha to Omega Phase Transformation in Ti

Thermodynamic Analysis of Ti-Ni-Cu Alloy Prepared by Molten Salt Electro-Deoxidation Process

Thermodynamic Simulation of Direct Roasting of a-Spodumene in Air. (Systems LiAlSi2O6 :NaCl and LiAlSi2O6 : Na2CO3)

Thermodynamics and Kinetics of Self-Pinning of Moving Grain Boundaries

Uncertainty Propagation for Ab Initio Thermodynamic Phase Diagrams

Understanding Fundamental Mechanisms Behind Anomalous Segregation Behavior at Grain Boundaries During Diffusional Creep

Understanding Reaction Heterogeneity in Battery Electrodes Through Mesoscale Modeling and X-Ray Imaging

Zentropy: Implementing Recursive Entropy for First-Principles Thermodynamics

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