Tensile Testing of Nanoscale and Macroscale Metal Samples
Teaching Materials | 25 Mar 2015 | 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
Teaching Materials | 24 Nov 2015 | 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...
Phase Diagrams & Pb-free Low-temperature Solder Materials in Microelectronics
Teaching Materials | 24 May 2023 | Contributor(s): Carol Handwerker, Congying Wang, Alejandro Strachan
This module enables students to use the Thermo-Calc Educational Package in nanoHUB to work with concepts and skills for interpreting and using phase diagrams to design low temperature solders for microelectronics applications. You can directly run the Thermo-Calc Educational Package in...
OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
Teaching Materials | 21 Feb 2015 | 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...
Nanoscale Tensile Testing with Molecular Dynamics
Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to: Observe how slip planes in single-crystal nanowires are formed and...
nanoHUB Guide for Developers: Tool Publication Process
Teaching Materials | 10 Mar 2023 | Contributor(s): Tanya Faltens, Alejandro Strachan
This is part 5 of the nanoHUB getting started guide for tool developers, covering how to register, deploy, test and publish a tool
Melting with Molecular Dynamics
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to: Understand the process of melting at atomic scales Identify effects of surfaces and specimen size Describe differences...
Melting via molecular dynamics simulations
Teaching Materials | 10 Mar 2015 | 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...
Martensitic Transformations with Molecular Dynamics
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solid-solid phase transitions Compare different martensitic alloys,...
Ionization Potential of Small Molecules Using DFT
Teaching Materials | 27 Aug 2018 | 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.
How to make Phase Diagrams using ThermoCalc
Teaching Materials | 08 Mar 2024 | Contributor(s): Alejandro Strachan, Congying Wang, Carol Handwerker
This tutorial shows how to create phase diagrams using Thermo-Calc in nanoHUB. This tutorial is part of a module that enables students to use the Thermo-Calc Educational Package in nanoHUB to work with concepts and skills for interpreting and using phase diagrams to design low...
Homework assignment: learning about elastic constants via molecular dynamics simulations
Teaching Materials | 11 Mar 2015 | 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...
Ductile and Brittle Failure in Metals with Molecular Dynamics
Teaching Materials | 20 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to: Distinguish the atomistic mechanisms of ductile and...
Dislocation Structure and Propagation with Molecular Dynamics
In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals.
Data Science and Machine Learning for MSE Students: introduction and Hands-on Activities
Teaching Materials | 10 Sep 2019 | Contributor(s): Alejandro Strachan, Juan Carlos Verduzco Gastelum, Saaketh Desai
This document introduces basic concepts of data science and machine learning in the context of materials science applications. The focus is on hands-on activities where readers use open, online tools in nanoHUB to explore the concepts being introduced. Topics covered include querying data...
Calculating heat of fusion of polyethylene using Polymer Modeler
Teaching Materials | 28 Jan 2019 | Contributor(s): Lorena Alzate-Vargas, Benjamin P Haley, Alejandro Strachan
The main objective of this Learning Module is to determine the heat of fusion of a polytheylene sample using molecular dynamics.
Binding and electronic structure of Si with density functional theory
Teaching Materials | 12 Jul 2019 | Contributor(s): David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap
Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
Teaching Materials | 19 Jan 2010 | Contributor(s): Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...