
Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples
24 Nov 2015  Teaching Materials  Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A DiefesDux
This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomiclevel processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with molecular dynamics (MD) simulations, the goal is to help students understand the relationship between macroscopic plastic behavior and the underlying atomiclevel mechanisms that involve dislocation...

Tensile Testing of Nanoscale and Macroscale Metal Samples
25 Mar 2015  Teaching Materials  Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A DiefesDux
This document is a sophomore materials science and engineering tensile testing laboratory handout (Fall 2014) that introduces students to the atomiclevel processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with molecular dynamics (MD) simulations, the goal is to help students understand the relationship between macroscopic plastic behavior and the underlying atomiclevel mechanisms that involve dislocation...

Homework assignment: learning about elastic constants via molecular dynamics simulations
11 Mar 2015  Teaching Materials  Contributor(s): Alejandro Strachan, David Ray Johnson
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 stressstrain relationships.

Melting via molecular dynamics simulations
10 Mar 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You can visualize the atomic configuration as the temperature is increased and after melting. From the results of the simulation you can obtain the melting temperature and the heat of fusion.

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
21 Feb 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond strength.
Disclaimer: While very powerful, DFT makes well know approximations and the results obtained in this module are approximate.

OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
21 Feb 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for spin 1 (triplet state) and spin 0 (singlet). Students will find out which of the two cases is lower in energy and discuss exchange energy.
Disclaimer: While very powerful, DFT makes well know...

OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
21 Feb 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange energy.
Disclaimer: While very powerful, DFT makes well know approximations and the results obtained in this module are approximate.

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010  Teaching Materials  Contributor(s): Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...