MMM12 Tutorial Sessions

A series of hands-on tutorials covering key tools and methods in multiscale materials modeling — held on the day before the main conference program.

OpenDiS: An Open-Source Platform for Dislocation Dynamics Simulations

This tutorial will introduce participants to OpenDiS, an open-source framework and code development platform for dislocation dynamics simulations. The session will cover the core concepts of the framework, and hands-on examples on how to obtain the code, run simulations (e.g. CPU and GPU), and analyze simple case studies. It will also provide an introduction to extending OpenDiS through the implementation of new modules and user-defined enhancements. More broadly, the tutorial is intended to support the long-term development of an active OpenDiS user and contributor community.

WC Wei CaiStanford University

NB Nicolas BertinLawrence Livermore National Laboratory

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

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.

LA Larry AagesenIdaho National Laboratory

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

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.

ML Myoung-Gyu LeeSeoul National University

Agentic AI in Materials Modeling

Agentic AI introduces a new paradigm for computational materials modeling, in which large language model (LLM) agents plan tasks, invoke simulation tools, and reason over their outputs to carry out multi-step modeling with minimal manual intervention. This tutorial begins with the foundations of agentic systems, tool calling, planning, and orchestration, and then covers how to connect agents to density functional theory (DFT) calculations and post-processing utilities. The tutorial further demonstrates how an agent can configure and submit calculations, parse simulation results, and conduct downstream analyses, including Bader charge analysis, chemical bonding analysis via LOBSTER, and structure visualization. Automated plotting and report generation are also introduced as practical steps for organizing simulation results into interpretable research outputs. The tutorial closes by examining harness engineering and human-in-the-loop strategies that help prevent agentic AI from producing scientifically incorrect results through hallucination.

SL Seungchul LeeKAIST

LAMMPS: Molecular Dynamics for Materials Systems

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.

MC Michael ChandrossSandia National Laboratories

IW Ian WinterSandia National Laboratories