Publications

CASM — A Software Package for First-Principles Based Study of Multicomponent Crystalline Solids

Partitioning of Ca to Metastable Precipitates in a Mg-rare Earth Alloy

Cost-Sensitive Experimental Design for Atomistic Modeling

Order Parameters for Antiferromagnetic Structures: A First-Principles Study of Iridium Manganese

Six New Transformation Pathways Connecting Simple Crystal Structures and Common Intermetallic Crystal Structures

Comparing Crystal Structures with Symmetry and Geometry

Discovering Hierarchies among Intermetallic Crystal Structures

Crystallography, Thermodynamics and Phase Transitions in Refractory Binary Alloys

Linking Electronic Structure Calculations to Generalized Stacking Fault Energies in Multicomponent Alloys

Scale Bridging Materials Physics: Active Learning Workflows and Integrable Deep Neural Networks for Free Energy Function Representations in Alloys

Toward an Understanding of Deformation Mechanisms in Metallic Lithium and Sodium from First-Principles

Stability and Strain-Driven Evolution of β’ Precipitate in Mg-Y Alloys

Machine Learning Materials Physics: Integrable Deep Neural Networks Enable Scale Bridging by Learning Free Energy Functions

Machine Learning the Density Functional Theory Potential Energy Surface for the Inorganic Halide Perovskite CsPbBr 3

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science

Crystallography and Substitution Patterns in the Zr O 2 - YTa O 4 System

Machine-Learning the Configurational Energy of Multicomponent Crystalline Solids

Connecting the Simpler Structures to Topologically Close-Packed Phases

First-Principles Statistical Mechanics of Multicomponent Crystals

Misfit-Driven B’’’ Precipitate Composition and Morphology in Mg-Nd Alloys

A Unified Description of Ordering in HCP Mg-RE Alloys

First-Principles Investigation of Phase Stability in the Mg-Sc Binary Alloy

Symmetry-Adapted Order Parameters and Free Energies for Solids Undergoing Order-Disorder Phase Transitions

A Comparison of Redlich-Kister Polynomial and Cubic Spline Representations of the Chemical Potential in Phase Field Computations

Effects of Strain on the Stability of Tetragonal ZrO 2

On the Early Stages of Precipitation in Dilute Mg–Nd Alloys