A Discrete Dislocation Model of Creep in Single Crystals

A Generalized View of Amorphization Resistance in Complex Oxides

A Phase-Field Model for Simulating Microstructure Development during Physical Vapor Deposition of Isotropic Multiphase Polycrystalline Thin Film Systems

A Phase-field Study of Cascading Widmanstätten-ferrite Plates

A Scalable Parallel Clustering Algorithm for Molecular Dynamics

A Verified Phase Field Method for Phase Transformations in Ni-Al-Cr alloys

Anisotropy of Crystal-melt Interface of BCC-Fe and FCC-Fe from Molecular Dynamics Simulation

Application of MIVM for Sn-Ag and Sn-In alloys in Vacuum Distillation

Applications of the ReaxFF Force Field for Identifying Reactive Properties for Complex Materials and Interfaces

Cation Diffusion Path in Ionic Structures -- A Pathfinder Algorithm to Precondition NEB Calculations and a Fast Approximate Barrier Calculation Method

Cluster Variation Method in Computational Thermodynamics

Computational Investigation of Enhanced Activity and Stability in Mo-doped Pt-Ni Octahedral Nanoparticles Using a Cluster Expansion

Considering the Role of Kinetics in Computational Materials Discovery and Development

Defect Formation in Aqueous Environment: Theoretical Assessment of Boron Incorporation in Nickel Ferrite under Conditions of an Operating Pressurized-water Nuclear Reactor (PWR)

Density Functional Theory (DFT) Methods for Integrated Computational Materials Engineering (ICME)

Develop a Diffusivity Database for Mg Alloys Using Diffusion Multiples and Liquid-Solid Diffusion Couples

Doping on the Valley of Hydrogen Solubility: A Route to Design Hydrogen Resistant Zirconium Alloys

Effect of Solute Atoms on Dislocation Motion in Mg: An Electronic Structure Perspective

Effect of Solvent and van der Waals Interactions on the Morphology and Assembly of Lead Sulfide Nanocrystals

Engineering High and Constant Cation Diffusivity in Oxides through Percolation Theory

Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain

Experimental Investigation and Thermodynamic Assessment of Phase Equilibria in the Al-rich Portion of the Al-Mn-Ce Ternary System

Exploration into the Kinetics of Ultra-light Magnesium Alloys

Fast Li-ion Transport Kinetics in LiBH4-based Solid-state Electrolytes

First-principles Study of Interfacial Stability and Solute Partitioning in Al-alloy Precipitates

First-principles Thermodynamic Modeling of µ Phase in the Co-W Alloy System

First Principles Calculations of Lattice Parameters and Elastic Constants of Fe Phases Containing Solutes

First Principles Interatomic Potentials via Compressed Sensing

General Method for Incorporating CALPHAD Free Energies of Mixing into Phase Field Models: Application to the α-Zirconium/δ-Hydride System

High-Throughput ab-initio Solute Diffusion Database with the MAterials Simulation Toolkit (MAST)

Homogeneous Nucleation and Inner Structure Evolution in Nucleus Fe from Classic Molecular Dynamics Simulation

Identification of Bulk Oxide Defects in an Electrochemical Environment: Defect Stability Phase Diagrams

Impact of Varying Oxygen Stoichiometry on Electrochromic Behavior in WO3

Intrinsic Point Defect in Intermetallics: From Computation to Data Mining

Investigation of the Ionic Conductivity of c-ZrO2 by Applying the CALPHAD Approach

J-1: Computational Modeling for High Temperature Materials

J-2: Quantitative Calculation on Sr Segregation of La0.8Sr0.2MnO3±δ Perovskite as a Result of Atmospheric CO2 and H2O

J-4: Experiments and Kinetics Modeling for Gasification of Biomass Char and Coal Char under CO2 and Steam Condition

J-5: Effect of Particle and Interfacial Energy on Morphology of Phases during Spinodal Decomposition

J-6: Effect of Differential Diffusivities of Solutes on Coarsening in Ternary Two Phase Alloys

J-7: Rayleigh Instability of Cylindrical Pores

Kinetics Investigation of Titanium-Based Multicomponent Systems Using Liquid-Solid Diffusion Couples

Light Element Diffusion in Mg Using First Principles Calculations: Anisotropy and Elastodiffusion

Linear and Nonlinear Responses of Microstructures and Microstructure Evolution under Highly Nonequilibrium Conditions

Mesoscopic Simulations of Electric-Field-Aligned Bijel Films for Functionalized Porous Membranes

Modeling Precipitate Evolution in Irradiated Structural Materials

Modeling Precipitation in Mg-RE Alloys Using First-principles Calculations

Molecular Dynamics Study of Unexpected, Anisotropic Diffusion through Nickel-based Alloys and Oxides

Nb Precipitation in ZrNb Alloys

Numerical Analysis Evaluation of Solutions to the Diffusion Equation for Binary Interdiffusion Situations

Phase Field Modeling of Oxide Growth

Phase Field Simulation for the Cementite Shape’s Effect on the Cementite Spheroidization

Phase Stability and Kinetics in Ni-superalloys from First Principles

Phase Stability of Nano-sized Yttria Stabilized Zirconia System

Predicting Novel Pressure-Stabilized Materials Using Evolutionary Algorithms

Property Prediction of Rapidly Solidified Al Alloys by Computational Thermodynamic & Kinetic Modeling

Revisiting Thermodynamic Models for TCP Phases Utilizing DFT Calculations

Revisiting Thermodynamics of The Co-Al-W System

Simulation of Precipitation Sequence and Mechanical Properties of Al-Mg-Si Casing Alloy with Cu Additions

Solid-liquid Phase Transitions of FCC-Al and HCP-Mg Nanoparticles

Solidification in Metals: Insights from Nano-scale Predictive Computational Models

Study of the Temperature Effects on Solid-liquid Anisotropic Interfacial Energy

The Application Software Interface to the Open Calphad Software and Some Examples

The Origin of Anharmonicity in fcc Solids

The Role of Grain Boundaries for Lithium Diffusion in Graphite

Thermal Decomposition Kinetics of Manganese Carbonate in the Process of MnZn Ferrite Preparation

Thermodynamics of L12-containing Co-Al-W Alloys from First-Principles

Thermotransport of a Liquid Metal Alloy: Computational Approach

Transport and Stokes-Einstein Behavior in Molten Mixtures of Network-formers and Network-modifiers

Understanding Thermodynamics and Kinetics at the Electrolyte-Electrode Interfaces in All-Solid-State Li-ion Batteries : Insight from First-Principles Computation

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