3rd Generation Modeling of Pure Elements Down to 0 K with pycalphad and ESPEI

A CALPHAD Model for Rapid Solidification in Industrial Alloys

A Phase Field Model for Grain Growth Capturing All Five Degrees of Freedom of the Grain Boundary Energy

Ab-Initio Thermodynamics of Multi-component Refractory Alloys

Accurate Ab Initio Thermodynamic Properties with Direct Upsampling

Accurate Fe–He Machine Learning Potential for Studying He Effects in Ferritic Steels for Fusion Applications

Accurate Prediction of Phase Diagrams of Binary and Ternary Systems from First-principles Calculations

Atomistic and Machine Learning Studies of Solute Segregation in Metastable Grain Boundaries

Atomistic Modeling of Interphase Boundary Diffusion

Atomistic Simulations of the Effect of Alloying on Solid/Liquid Interfacial Free Energies

Barrier-free Predictions of Short-range Ordering and Clustering Kinetics in Concentrated Solid Solutions

CALPHAD-enabled Design of a Compact Morphology Cobalt-based Superalloy for Additive Manufacturing

Computational Determination of the Metastable Fe-V Phase Diagram

Controlling the Electronic Conductivity of Hematite (α-Fe2O3) via Biaxial Mechanical Strain: A Density Functional Theory Study

Equilibrium Concentration and Thermal Partition of Dumbbell Interstitials in Complex Concentrated Alloys

Explicit Modeling of Deformation Twinning Applied to High Purity hcp Titanium

Ferroelastic Domain Switching during Deformation of Yttria-stabilized Zirconia: A Phase-field Study

First-principles Calculation of the Pressure Derivative of the Bulk Modulus from Second- and Third-order Elastic Constants

Foundations of a Finite Non-equilibrium Statistical Thermodynamics

Grain Boundary Segregation and Solute Drag in Multicomponent Alloys

High-temperature Elastic Moduli: A Tool for Understanding Chemical Bonding in Thermoelectric Materials

Impact of Soret Effect on Hydrogen and Helium Retention in PFC Tungsten under ELM-like Conditions

Integration of X-ray Imaging and Phase-field Simulations for High-quality Evaluation of Solidification Microstructure Evolution

Intercalation of Ferrocene into Vanadyl Phosphate by Density Functional Theory

Investigations of Possible Sluggish Diffusion in High Entropy Alloys

Ion-electron Coupling in Energetic Radiation Damage Events

J-19: Finite Element Analysis for Metal Purification with G-METS Distillation

J-20: Modeling the Interactions between a Solidification Front and Nanoparticles Using a Phase-field Model

J-21: Multiphysics Simulation of Biochar Adsorption Rates

J-22: Nanoscale Phenomena during Joining of Dissimilar Metallic Materials: A Molecular Dynamics Study

J-23: Smoothed Boundary Method for Simulating Intermetallic Growth in the Presence of Nanoparticles: Application to Al-Based Metal Matrix Nanocomposites

Linking Strength to Order and Disorder in Metals

Local Lattice Distortions and Structural Phase Stability in Nb-Ta-Ti-Hf High-entropy Alloys

Machine Learning Magnetic Ordering Prediction

Metastable Defect Phase Diagrams as a Road Map for Defect Design

Misfit Dislocation Structure and Thermal Boundary Conductance of GaN/AlN Interfaces

Modeling and Simulation of Semi-solid Deformation Using Multi-phase-field Lattice Boltzmann Method

Modeling Ionic Exchange in Faujasite Zeolite for Nuclear Waste Treatment

Modeling the Nature of Suzuki Segregation with High Throughput Computational Techniques

Normalizing Flows for Accelerating Atomistic Simulation of Rare Events

Nucleation and Growth of Al3Ti Intermetallics in Al-based Metal Matrix Nanocomposites: Insights from Phase Field Modeling

Phase-field Modeling of Friction Stir Welded 316 Stainless Steel Microstructure

Phase-field Modeling of Microstructure Evolution during Post-printing Heat Treatment of Additively Manufactured Ti6Al4V Alloy

Phase Field Modeling of Abnormal Grain Growth Induced by Cyclic Heat Treatment

Phase Field Modeling of Anisotropic Bicrystal/Tricrystal Grain Growth Using a Spherical-Gaussian-Based 5-D Computational Approach

Phase Prediction and Optimization of Refractory High-entropy Alloys in Data-driven Approach

Point Defects and Diffusion in Refractory Carbides from First-principles Calculations

Predicting Solid-state Precipitation in High-strength Aluminium Alloys

Prediction of Material Properties by Integrating Molecular Dynamics and Machine Learning Approaches

Quantifying the Effect of External Magnetic Fields on Carbon Diffusion in Ferrite

Quasicrystal Bulk and Surface Energies from Density Functional Theory

Resonant Interaction between Phonons and PbTe/PbSe (001) Misfit Dislocation Networks

Solute Induced Defect Phases Transformations in Mg Σ7 Grain Boundaries

The Alloy Optimization Software (TAOS): Application to Eutectic and Ordered HEAs

The Largest Ab Initio Amorphous Materials Database and Machine Learning Prediction for Diffusivity

Thermodynamic and Kinetic Studies of Coupled Composition, Strain, and Configurational Order Effects Using CASM

Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-entropy Alloys from First-principles Calculations

Thermodynamic Simulation Calculation of Precipitation Phases in FeCr17Mn11Mo3Nx Powder Based on JmatPro

Thermodynamic Stability of β Phases in Zr-Nb Alloys

Toward the Prediction of Location-specific Microstructures in Metallic Alloy Additive Manufacturing – Combining Phase-field and Fast Thermal Models

Uncertainty Quantification of Classical Theories of Dendritic Growth Kinetics Applied to Nickel-based Alloys

Unusual Grain Boundary Stagnation Revealed by Atomistic Simulations

Vacancy-mediated Transport of Solute Atoms in fcc Nickel under Diffusional Creep: A Density Functional Theory Study

Way To Go! — Optimizing Materials Gradients via a Novel Pathfinder Framework

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