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Materials Science & Nanotechnology

Microstructure evolution, composite behavior, molecular dynamics, additive-manufacturing

20 articles

Article

ASE (Atomic Simulation Environment): Orchestrating Multi-Code Atomistic Workflows in Python

The Atomic Simulation Environment (ASE) is a Python library that provides a unified interface for setting up, running, and analyzing atomistic calculations across over 30 simulation codes. This article covers ASE's key capabilities including NEB transition-state searches, equation-of-state fitting, machine-learning potential integration, and high-throughput database workflows.

By Jeff 72 views
Article

FEniCSx for Computational Mechanics of Materials: Finite Element Simulation of Fracture, Plasticity, and Multiphysics Coupling

FEniCSx is an open-source finite element platform for solving PDEs governing deformation, fracture, and multiphysics in solid materials. This article covers phase-field brittle fracture with the AT-2 model, crystal plasticity via custom quadrature spaces, and thermo-mechanical coupling — all implemented through FEniCSx's symbolic UFL variational framework with native MPI parallelism.

By Jeff 176 views
Article

PyIron: Integrated Simulation Framework for Hierarchical Materials Modeling

PyIron is an open-source Python IDE for computational materials science that unifies LAMMPS, VASP, Quantum ESPRESSO, and DAMASK under a single reproducible workflow framework. It provides structured HDF5 data management, seamless HPC integration, and automated potential fitting pipelines. Designed for systematic multi-scale studies, PyIron enables researchers to run thousands of calculations reproducibly while adhering to FAIR data principles.

By Jeff 167 views
News

SIMULIA Abaqus R2026x: GPU-Accelerated Explicit Solver, Butler-Volmer Battery Modeling, and Next-Gen Meshing

Dassault Systèmes' R2026x release marks a landmark update for Abaqus, introducing native GPU acceleration for the Explicit solver on NVIDIA hardware, electrochemical Butler-Volmer kinetics for lithium battery simulation, and a suite of advanced meshing and composite modeling capabilities. The release positions Abaqus as one of the first commercial FEA codes to leverage GPU compute for explicit dynamics.

By Jeff 357 views
News

GT-SUITE 2026: AI.advisor, Hydrogen Ecosystem Simulation, and GT-FEMAG Designer Headline Major Release

Gamma Technologies has released GT-SUITE v2026, introducing AI.advisor — a generative AI assistant embedded in the simulation environment — alongside expanded hydrogen and fuel cell modeling capabilities, 3D battery swelling analysis, and the new GT-FEMAG Designer for electric motor topology iteration. RAM usage for large models is reduced by up to 4x, and parallel metamodel training with FMU export accelerates AI-driven design workflows.

By Jeff 422 views
Article

CP2K: Hybrid Gaussian and Plane-Wave DFT for Large-Scale Materials Simulations

CP2K's Gaussian and Plane-Wave (GPW) method uniquely combines localized Gaussian basis sets with an auxiliary plane-wave grid, enabling linear-scaling DFT calculations on systems of thousands of atoms. Its production-ready AIMD engine, affordable hybrid functionals via ADMM, and seamless machine-learning potential integration make it the tool of choice for large, chemically complex periodic systems. This article covers the GPW architecture, key capabilities, practical input setup, and HPC performance characteristics.

By Jeff 405 views
Article

Thermo-Calc and the CALPHAD Method: Computational Alloy Design Through Thermodynamic Modeling

Thermo-Calc and the CALPHAD method enable engineers to predict phase equilibria, solidification behavior, and precipitation kinetics across complex multicomponent alloy systems without exhaustive experimentation. By coupling Gibbs energy minimization with curated thermodynamic databases, Thermo-Calc accelerates alloy design for steels, superalloys, aluminum alloys, and high-entropy alloys. This article explores the platform's core capabilities — from phase diagram calculation and Scheil solidification to DICTRA diffusion modeling and TC-PRISMA precipitation kinetics — along with best practices for production-quality CALPHAD workflows.

By Jeff 558 views
News

Abaqus 2025: Multi-GPU Acceleration, Advanced Wear Modeling, and Expanded Multiphysics Capabilities

Dassault Systèmes SIMULIA has released Abaqus 2025, delivering significant advances in solver performance, contact wear simulation, and multiphysics workflows. Key highlights include multi-GPU acceleration for the iterative sparse solver, DMP scalable eigensolvers for frequency and buckling analysis, and new surface tension modeling capabilities that open the door to solder reflow and microfluidics applications.

By Jeff 1409 views
Article

ABINIT: GW Quasiparticle Corrections and Phonon Dispersions with Many-Body Perturbation Theory

ABINIT is an open-source DFT package that uniquely combines production-ready GW and Bethe-Salpeter Equation (BSE) implementations with a robust DFPT engine for phonon dispersions and Born effective charges. This article explores how to set up G₀W₀ quasiparticle corrections, compute optical spectra beyond DFT, and extract phonon properties — all within a single, HPC-scalable workflow.

By Jeff 377 views
Article

OpenKIM: Standardizing Interatomic Potentials for Reliable Molecular Dynamics Simulations

OpenKIM (Open Knowledgebase of Interatomic Models) provides a curated repository of hundreds of peer-reviewed interatomic potentials paired with an automated testing framework. By standardizing potential selection and validation through the KIM API, OpenKIM dramatically improves reproducibility and accuracy in molecular dynamics simulations. This article explores how to integrate OpenKIM with LAMMPS and other MD codes, interpret property test results, and adopt best practices for production-quality materials simulations.

By Jeff 460 views
News

COMSOL Multiphysics 6.4 Delivers 5x GPU Speedup, New Granular Flow Module, and LLM-Assisted Simulation

COMSOL releases version 6.4 of its flagship multiphysics simulation platform, featuring NVIDIA cuDSS GPU acceleration delivering 5x speedups, a new DEM-based Granular Flow Module for pharmaceutical and chemical processing applications, a time-explicit dynamic analysis framework for impact and crash simulations, and optional LLM-assisted simulation via GPT-5, DeepSeek, and Google Gemini.

By Jeff 1194 views
Article

OVITO: Advanced Visualization and Analysis for Atomistic Simulations

Discover OVITO, the leading open-source visualization and analysis platform for atomistic simulations. Learn how its advanced structural analysis, defect identification, and Python scripting capabilities transform raw MD and DFT data into actionable insights.

By Jeff 395 views