1. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

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   03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

   This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

2. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

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   03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

   This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

3. Atomistic Material Science

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   03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan

   This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

4. Bio Composite Simulator

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   13 Oct 2011 | Tools | Contributor(s): Sebastian Lee, Pablo Daniel Zavattieri, Alejandro Strachan

   Simulation mechanical response of bio composites using rigid particles

5. nanoMATERIALS nanoscale heat transport

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   03 Nov 2010 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu

   Non-equilibrium MD simulations of heat transport in nano-materials

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1. Learning Module: Bonding and Band Structure in Silicon

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   The main goal of this learning module is to introduce students to the correlation between structure and electronic properties,and help them develop a more intuitive understanding of the origin of bands in a material. The module consists of: Two introductory lectures (50 minutes each) available …

2. Resources for Materials Science and Engineering

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   This is a draft accumulation of the electronic structure and molecular dynamics codes hosted on nanoHUB. We will need to link properly to the tools and the supplemental material. StrainBands:https://nanohub.org/resources/strainbands powered by: Electronic structure calculations performed by PWscf …

3. Molecular dynamics simulations of materials

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   = Molecular dynamics simulations of materials == By Alejandro Strachan 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: …

4. Learning Module: Atomic Picture of Plastic Deformation in Metals

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   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. The module consists of: • Two introductory …

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

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   Objectives This 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 and polymer composites. …

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