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 From Nano to Macro: Introduction to Atomistic Mode  posted by  member150_php   on 2/28/2009  Add Courseware to favorites Add To Favorites  
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Abstract/Syllabus:

Buehler, Markus, 1.978 From Nano to Macro: Introduction to Atomistic Modeling Techniques, January IAP 2007. (Massachusetts Institute of Technology: MIT OpenCourseWare), http://ocw.mit.edu (Accessed 08 Jul, 2010). License: Creative Commons BY-NC-SA

From Nano to Macro: Introduction to Atomistic Modeling Techniques

January (IAP) 2007

A model of the mechanical behavior in materials.
Model of the mechanical behavior of materials. (Image by Dr. Markus Buehler.)

Course Highlights

This course features complete sets of lecture notes and assignments. This course is offered during the Independent Activities Period (IAP), which is a special 4-week term at MIT that runs from the first week of January until the end of the month.

Course Description

The objective of this course is to introduce large-scale atomistic modeling techniques and highlight its importance for solving problems in modern engineering sciences. We demonstrate how atomistic modeling can be used to understand how materials fail under extreme loading, involving unfolding of proteins and propagation of cracks.

This course was featured in an MIT Tech Talk article.

Technical Requirements

Special software is required to use some of the files in this course: .m.

Special software is required to use some of the files in this course: .dcd, .psf, .xyz, and .coor files are the input files.

Syllabus

Class Description

Summary

We introduce atomistic modeling techniques and its importance for solving problems in modern engineering sciences, with an emphasis on mechanical properties. We demonstrate how atomistic modeling can be used to understand how materials fail under extreme loading, involving unfolding of proteins and propagation of cracks. Students will learn the basics of atomistic modeling, including choosing interatomic potentials, visualization and data analysis. We cover basic concepts of mechanics at small scales and relate it to common engineering concepts (e.g. beam theory). Students will also work on hands-on simulation projects.

Goal

After the class, students should have a basic understanding about the fundamentals, application areas and potential of classical molecular dynamics for problems in mechanics of materials. Particular emphasis is on developing a sensitivity for the significance of mechanics in different areas, and how atomistic and continuum viewpoints can be coupled.

Grading Policy

This course is graded P/D/F. There will be several homework assignments that consist of research articles, problem sets and short essays. Due at the end will be a larger computational project for which students will use the GenePattern Web site.

Calendar

LEC # TOPICS KEY DATES
1

Introduction to Mechanics of Materials

Basic concepts of mechanics, stress and strain, deformation, strength and fracture

 
2

Introduction to Classical Molecular Dynamics

Introduction into the molecular dynamics simulation; numerical techniques

 
3

Mechanics of Ductile Materials

Dislocations; crystal structures; deformation of metals

Problem set 1 due
4

Dynamic Fracture of Brittle Materials

Nonlinear elasticity in dynamic fracture, geometric confinement, interfaces

 
5

The Cauchy-Born Rule

Calculation of elastic properties of atomic lattices

 
6

Mechanics of Biological Materials

Atomistic modeling of fracture of a nanocrystal of copper. All simulation codes and numerical tools will be explained in detail.

 
7

Introduction to The Problem Set

Atomistic modeling of fracture of a nanocrystal of copper. All simulation codes and numerical tools will be explained in detail.

Problem set 2 due
8

Size Effects in Deformation of Materials

Size effects in deformation of materials: Is smaller stronger?

 
    Final project due



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