Homework assignment: learning about elastic constants via molecular dynamics simulations

By Alejandro Strachan1, David Ray Johnson1

1. Purdue University

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Abstract

In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform  a single crystal along different directions and obtain c11, c12 and c44 elastic constants from the stress-strain relationships. 

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Researchers should cite this work as follows:

  • Alejandro Strachan; David Ray Johnson (2015), "Homework assignment: learning about elastic constants via molecular dynamics simulations," http://nanohub.org/resources/21949.

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