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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 Diefes-Dux

This document is a sophomore materials science and engineering tensile testing laboratory handout (Fall 2014) that introduces students to the atomic-level processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

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 Diefes-Dux

This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomic-level processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

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...

OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule

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...

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules

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...

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...

Ionization Potential of Small Molecules Using DFT

27 Aug 2018 | Teaching Materials | Contributor(s): Alejandro Strachan

Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate.

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...

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...