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nanoHUB-U: From Atoms to Materials: Predictive Theory and Simulations

MSE 270: Atomistic Materials Science

EAFIT-Purdue: online simulations in engineering and science education

Atomistic View of Materials: Modeling & Simulation

Introduction to Uncertainty Quantification

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Computational Helium

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07 Jul 2017 | Tools | Contributor(s): Alejandro Strachan

Computational Hydrogen Notebook

09 May 2017 | Tools | Contributor(s): Martin Hunt, Alejandro Strachan

Computational Hydrogen

PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers

23 Mar 2017 | Papers | Contributor(s): Alejandro Strachan, Saaketh Desai

PREPRINT

Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo (KMC) and molecular dynamics (MD) techniques to predict the microstructure evolution during the carbonization process of carbon fiber manufacturing. The model accurately predicts the cross-sectional microstructure of carbon fibers, predicting features such as...

OpenKIM Explorer

09 Jun 2015 | Tools | Contributor(s): Benjamin P Haley, Dan Karls, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor

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Purdue Workshop—Predictive materials modeling and simulations: nano- and micro-mechanics

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Objectives This by-invitation-only workshop will focus on recent progress and current challenges in the area of experimentally validated, predictive modeling of mechanical properties of nano- or micro-engineered materials. Areas of interest include micro- and nano-electromechanical devices...

Learning Module: Atomic Picture of Plastic Deformation in Metals

The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive understanding of how materials work at molecular scales. Image to the right shows plastic deformation of...

Molecular dynamics simulations of materials

What is MD? Molecular dynamics involves the numerical solution of the classical equations of motion (F=ma) for every single atom in material. The result is a very detailed description of the temporal evolution of the material: we obtain the position, velocity and force of every atom as a...

Resources for Materials Science and Engineering

Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using...

Learning Module: Bonding and Band Structure in Silicon

The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the origin of electronic bands in a material via hand-on exploration using online electronic structure...