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SimulationPowered Learning Activities
SimulationPowered Learning Activities
 Structures
 Mechanical Properties
 Transport, Thermodynamics and Phase Transitions
 Electronic Structure and Properties
Structures
Visualizing Crystal Structures: An interactive group classroom activity
This learning activity guides students through the visualization of threedimensional crystal structures using the software package Ovito. Students work in groups manipulating crystal structures on their personal computers, ranking the planar densities of the (100), (110), and (111) planes in facecentered cubic (FCC) and NaCl crystal structures. The activity can be performed in a 50 minute lecture session, in a lab or discussion section, or as homework.
This activity can also be done using Crystal Viewer, using the following instructions:
How to Create Atomic Planes in FCC, NaCl and Simple Cubic Crystal Structures
This stepbystep guide shows how to create atomic planes in some common crystal structures. The crystal structures can be sliced along the planes, and the atomic packing of each plane investigated.
Links to saved simulations of each of the planes and structures are included.
These instructions should enable the user to create meaningful representations of many Miller planes in the numerous materials and structures available in Crystal Viewer. For example, the (111) plane in a BCC crystal is shown in the image.
Mechanical Properties
Nanowire Tensile Testing Laboratory
There are several versions of this activity, using 2 different simulation tools.

Original Learning Module on the Atomic Picture of Plastic Deformation in Metals

Uses the nanoMaterials Simulation Toolkit


Fall 2014 version

Uses the nanoMaterials Simulation Toolkit


Fall 2015 version

Uses the Nanomaterial Mechanics Explorer

nanoHUB Materials Simulation Homework: Engineering the Yield Stress of a Material
This homework assignment uses the nanoplasticity lab simulation tool to enable students to explore how grain size and the competing plastic deformation mechanisms of dislocation motion and grain boundary sliding affect the yield stress of a sample. Students create conditions that lead to both the HallPetch and inverse HallPetch effects, and are asked to explain how the factors involved can lead to these two different results.
Audience: Undergraduate students learning about strengthening mechanisms and the HallPetch Effect.
Homework Assignment: Learning About Elastic Constants via Molecular Dynamics Simulations
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.
Transport, Thermodynamics and Phase Transitions
Melting via molecular dynamics simulations
In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will create atomistic models for bulk Al and a nanoparticle and use MD simulations to heat them up and study their evolution. 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.
Exploration of the Oxidation Rate of Silicon Wafers via Simulation
This teaching resource is designed for instructors who would like to introduce exploration through simulation into their lessons on silicon oxidation. Stepbystep instructions are provided for running the process lab oxidation simulation, and guiding questions are provided that should help students discover important trends in the oxidation rate when different process parameters are changed.
Electronic Structure and Properties
Computer Modeling Module: Chemical Reaction Simulation using SIESTA
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included.
Online Simulation tutorial and assignment: bonding curves in H_{2} and He_{2} molecules
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H_{2} and He_{2}. 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 wellknown approximations and the results obtained in this module are approximate.
Online Simulation tutorial and assignment: electronic structure and spin of the O atom
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 wellknown approximations and the results obtained in this module are approximate.
Online Simulation tutorial and assignment: electronic structure and spin in O_{2} molecule
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 wellknown approximations and the results obtained in this module are approximate.
Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found.
Users are guided through the use of the Materials Project to obtain structural information to enter into the Quantum ESPRESSO simulation tool.
Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure.
Bonding and Bandstructure in Silicon
This Learning Module contains Introductory Lectures, Tutorials and an Onlinesimulation Lab Assignment that allows students to explore how electronic bands form in silicon and other materials. Students will perform online density functional theory calculations and explore the band structure and bonding of various materials.
Audience: undergraduate and graduate students as well as instructors interested in electronic properties of materials.
Comparing the Operation of pin vs. pn Junction Diodes Using PN Junction Lab in ABACUS
In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different pin or pn diode structures. Plots of hole concentration and electric field as a function of position, along with the band structure with and without applied bias, will be simulated and used to evaluate the operation of these diodes.