A First-principles Investigation of the Importance of Various Calculation Parameters on Self-diffusion Coefficient Calculations in FCC Metals

A Phase-field Method for Modeling Solute Segregation at Interphase Boundary in Binary and Ternary Alloys

Advances in Computing Charge Carrier Dynamics and Electron Interactions from First Principles

An Exact Formalism for Thermotransport in Liquid and Solid Alloys

Anharmonicity in BCC Chromium

Artificial Intelligence for Predicting Phase Stability on High Entropy Alloys

Atomistic and Mesoscale Modeling of Nanoscale Sintering: Applications to Additive Manufacturing

Autonomous Efficient Experiment Design for Materials Discovery: A Case Study on MAX Phases

Autonomous Scanning Droplet Cell for On-demand Alloy Electrodeposition and Characterization

Bayesian Interference of Solid-liquid Interface Properties Out of Equilibrium Based on Phase-field and Molecular Dynamics Simulations

Bond-order Bond Energy Model for Alloys

Bridging Multi Scales for Predicting Structures and Properties in Solidification of Metals and Alloys

Calculating the Eutectic Coupled Zone in a Ternary System via Genetic Optimization

CALPHAD for Complex Concentrated Alloy Development: New Opportunities

Computing Grain Boundary Diagrams

Direct Solution to the Space-time Dependent Peierls-Boltzmann Transport Equation using an Eigendecomposition Method

Efficient Navigation of the Search Space for Accelerated Materials Discovery

Exploring 2D Materials using Machine Learning Force Fields

Features of Defects Diffusion in Concentrated Alloys: Percolation, Sluggish and Chemically Biased Atomic Transport

First-principles Methods to Elucidate the High-temperature Thermodynamics of Multicomponent Alloys

Free Energy Calculation of Mechanically Unstable but Dynamically Stabilized Phases

From Molecular Dissociation to Crystal Nucleation: Next Generation Methods for Sampling Rare Events in All-atom Resolution

Interplay Between Chemical Bonding and Anharmonicity in Cu2O

Localized Phase Equilibria and Dynamic Phase Transformations at Extended Defects – a New Alloy Design Strategy for Unprecedented Properties

Materials Design in High Dimensional Chemical and Structural Configuration Spaces

Microstructure Formation from Atomistic Viewpoint

Modeling Nucleation in the Phase-field and Phase-field Crystal Models

Molecular Dynamics Simulation of Diffusion, Dislocation and Grain Boundary Migration in Austenitic Steels

Molecular Dynamics Simulations of Heterogeneous Nucleation from Undercooled Melt

MS-CRADLE: A Tool for Developing Corrosion Resistant HEAs for Molten Salt Technologies

Multi Cell Monte Carlo Method for Phase Prediction

Multiscale Modeling of Mass Transport in Transition Metal Carbides

Non-equilibrium Molecular Dynamics Studies of Shock-induced Phase Transitions

Nonequilibrium Nanoscale Patterns and Negative Effective Interface Energy: A Phase Field Approach

O-1 (Invited): Computational Simulation of Precipitation during Continuous Cooling of 6xxx Al-alloys

O-10: First-principles Study of Substitutional Solute Diffusion along a Screw Dislocation in fcc Ni

O-13: Kinetic Monte Carlo Simulations of Effect of Grain Boundary Variability on Forming Times of RRAM Conductive Filaments

O-16: Multi-phase-field Modeling and Simulations of Polycrystalline Microstructure with Grain Boundary Phase

O-17: Multi-phase-field Modeling for Interaction of Moving Dendritic Particles

O-19: Phase-field Simulation Study of Crystallization of Polymer Droplets on Surfaces

O-20: Phase-field Study on the Transformation of Lath Martensite in Steel

O-21: Phase Field Modeling of Grain Boundary Grooving and Migration due to Electric Field and Thermal Gradient

O-23: Predicting the Enthalpy of Hydrogen Dissolution in Niobium Using First Principles

O-24: Prediction of Permeability Tensor for Columnar Dendritic Structures: Phase-field and Lattice Boltzmann Simulations

O-25: Probing the Interactions Between Interstitial Hydrogen Atoms in Niobium Through Density Functional Theory Calculations

O-26: Reduction Kinetics Analysis of Fe2O3 in the Case of Carbon Precipitation

O-27: Role of Defects, Interfaces in FCC-BCC Massive Transformation in Iron Using Molecular Dynamics Simulation

O-28: Solute Partition at Solid-liquid Interface of Binary Alloy by Molecular Dynamics Simulation

O-29: Study of Drying during Straight Grate Process and Its Factors - Analysis with CFD

O-2: A Model Fusion Approach to Modeling Microstructure Development during Heat Treatment

O-30: Studying the Nb-H System Using Density Functional Theory Calculations

O-31: Surface Diffusion in Metallic Glasses Using Atomistic Simulations

O-32: Thermodynamic Stability and Kinetics of Nb3Ge, Nb3Al, and Nb3Ga A15 Phases

O-3: Atomistic Modeling of Austenite-ferrite Transformation Interface

O-5: Computational and Experimental Thermodynamics of Fe-Cr-Al-O Quaternary System

O-6: Computational Study of the Structure and Thermodynamics of GP Zones in Mg Alloys

O-8: Effect of Free Surface on Grain Growth by Monte Carlo Potts Model

Phase-field Lattice Boltzmann Simulations of Dendrite Growth with Melt Flow

Phase-field Model of Kirkendall Porosity Formation During Ti/Ni Interdiffusion to Form NiTi Microwires

Phase Field Modeling and Simulation Study of Multiferroic Magnetoelectric Composite Materials

Phase Stability, Chemo-mechanics and Microstructure Space in TiAlZrN Ultra-hard Nanocoatings

Phonons at High Pressure in FeTi

Prediction of Formable Apatites using Machine Learning and Density Functional Theory

Probing Solid-solid Interfacial Reactions in All-solid-state Batteries

Revisiting the Early Stages of Precipitation in Al-Cu Alloys

Simulating Precipitation of Detrimental Boron Nitrides in Micro-alloyed Steels Based on Experimental Elemental Distributions

State-dependent Force Constants for Anharmonicity

Structure and Properties of Ni-doped MoS2: Phase Diagrams, Raman Spectra, and Solid Lubrication

Temperature-dependent Kinetic Pathways for Jog-pair Nucleation in FCC Metals

The Anharmonic Origin of the Large Thermal Expansion of NaBr

The Evolution of Bicontinuous Structures by Interfacial and Bulk Diffusion

The Temperature Dependence of Electron-phonon Interactions in Vanadium

Theoretical Calculation of Atomic Size in a Solid Solution

Thermal Phenomena in Covalently Bonded Systems Modeled via Physically Informed Neural Network Potentials

Thermal Properties of Disordered Alloys from Density Functional Theory Calculations

Thermodynamic Assessment of Actinide Alloys: the Pu-U-Al-Fe-Ga-Ni System

Thermodynamics and Kinetics of Defects in Perovskite Oxide Superlattices

Thermodynamics and Kinetics of Electrochemical Solid/Liquid Interfaces: Role of the Solvent

Thermodynamics of Solids with Chemical, Magnetic and Displacive Degrees of Freedom

Thermodynamics, Structure, and the 3D Geometry of Bendable 2D Materials

Using Machine-learning Potentials for Free Energy Calculations of Multicomponent Alloys

Where do Thermodynamics and Transport Kinetics Meet?

{11-21} Twin Nucleation in HCP Rhenium from < c+a > Edge Dislocations

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