Materials Square — Hands-on Tutorial

Room 3 · 09:00 – 12:00

Materials Square (MatSQ) is a web-based platform for atomic-scale materials and chemistry simulation that runs entirely in a browser — no installation or HPC setup required. This hands-on tutorial is built for researchers and graduate students who already understand density functional theory (DFT) but are using MatSQ for the first time. It focuses on how to actually get work done on the platform: building structures, configuring and submitting calculations on Quantum ESPRESSO, and interpreting the results.

• Platform orientation — workspace, job system, credit/cost model
• Modeling basics — structures, supercells, slabs, adsorption sites, relaxation
• Convergence testing — plane-wave cutoff and k-point sampling
• Applications — cohesive energy (battery), surface energy (catalyst), band structure

Minkyu Park Vice President, Virtual Lab, Inc.

Modeling the Evolution of Microstructure Using the Phase-Field Method in the MOOSE Framework

Room 2 · 14:00 – 17:00

Phase-field modeling has become one of the most popular techniques for simulating the evolution of microstructure in a wide variety of materials and determining the impact of microstructural evolution on properties. In this tutorial session, we will give an introduction to phase-field modeling using the MOOSE (Multi-physics Object-Oriented Simulation Environment) framework, an open-source, finite-element based library for solving partial differential equations. We will give a brief introduction to the theory of phase-field modeling, its implementation using the finite element method, and examples of applications. The phase-field capabilities of MOOSE will be described in detail, and participants will work an example problem to illustrate the concepts.

Larry Aagesen Idaho National Laboratory

Crystal Plasticity Modeling: From Basic Dislocation Mechanisms to Microstructure-Informed Mechanical Response

Room 4 · 14:00 – 17:00

Crystal plasticity (CP) has emerged as one of the most powerful frameworks for linking microstructural characteristics to the mechanical behavior of crystalline metals. By explicitly accounting for crystallographic slip, lattice rotation, and microstructural heterogeneity, CP models provide a physically based approach for predicting deformation and failure across multiple length scales. This tutorial will provide an introduction to the fundamental concepts of crystal plasticity, beginning with the physics of dislocation-mediated deformation and the constitutive formulation of crystal plasticity models. The numerical implementation of crystal plasticity within finite element frameworks will be discussed, including stress integration algorithms, hardening laws, and computational considerations. Examples will illustrate texture evolution, strain localization, anisotropy, and microstructure-sensitive deformation behavior. Recent developments involving multiscale modeling, crystal plasticity-based failure prediction, and integration with microstructure characterization techniques will also be highlighted.

Myoung-Gyu Lee Seoul National University

LAMMPS: Molecular Dynamics for Materials Systems

Room 3 · 14:00 – 17:00

This tutorial is aimed at beginner to intermediate LAMMPS users with a mixture of lectures and hands-on experience. While we will generally target simulations of metals, the techniques we present should be broadly applicable to multiple materials systems. We will begin by describing basic simulation techniques including defining and minimizing a structure followed by basic calculations like surface energy, thermal expansion, diffusion, deformation, and determination of energy barriers. The later parts of the tutorial will focus on creating defect structures such as dislocations and grain boundaries and determining their energetics and motion.

Michael Chandross Sandia National Laboratories

Ian Winter Sandia National Laboratories