-
Data Science and Machine Learning for Materials Science
Online Presentations | 22 Jan 2020 | Contributor(s):: Saaketh Desai
This talk covers the fundamentals of machine learning and data science, focusing on material science applications. The talk is for a general audience, attempting to introduce basic concepts such as linear regression, supervised learning with neural networks including forward and back...
-
Demonstrations for the Materials Science Classroom
Teaching Materials | 06 Jan 2020 | Contributor(s):: Silas Brown, Jud Ready, NNCI Nano
This is a compendium of demonstrations exploring the properties of materials. Material science is the study of the five classes of material: metals, ceramics/glasses, polymers, semiconductors, and composites, and their applicable properties. It is an exceedingly important subject because...
-
Simulating Precipitate Morphology using a Phase Field Model
Teaching Materials | 01 Dec 2019 | Contributor(s):: Susan P Gentry, Stephen DeWitt, Mingwei Zhang
For this activity, students investigate how precipitate morphology is affected by materials parameters such as anisotropic interfacial energy and misfit strain. They vary the materials parameters in a series of simulations utilizing the nanoHUB tool PRISMS-PF...
-
Materials Science Modules with Molecular Dynamics
Series | 25 Nov 2019 | Contributor(s):: Sam Reeve, Alejandro Strachan
This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech
-
Henry Coefficient Simulator
Tools | 23 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate Henry's constant of several sites on a nanoporous material
-
Gibbs Adsorption Simulator
Tools | 10 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the adsorption of gases using Gibbs ensemble
-
Adsorption Energy Calculator
Tools | 23 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate the total energy of adsorbates as they move around a metal organic framework
-
Crystal Viewer Lab (New Interactive Front End)
Tools | 16 Aug 2019 | Contributor(s):: Daniel F Mejia, Gerhard Klimeck, Yuanchen Chu
Visualize and interact with various Crystalline Materials and all Bravais Lattices
-
Void Fraction Calculator
Tools | 25 Jul 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculates the void fraction (pore volume) of nano-porous materials
-
Gas Adsorption Calculator
Tools | 11 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates gas adsorption onto metal organic frameworks
-
PRISMS-PF: Equilibrium Shape for a Misfitting Precipitate
Tools | 10 Jun 2019 | Contributor(s):: Stephen DeWitt, Nicole Shuman, Susan P Gentry
Use the phase field method to determine the equilibrium shape of precipitate with misfit strain relative to the matrix.
-
Gas Diffusion Coefficient in Metal Organic Frameworks
Tools | 28 May 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz
Calculates gas self diffusion coefficient in metal organic frameworks
-
Martensitic Transformations 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 martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solid-solid phase transitions Compare different martensitic alloys,...
-
Melting 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 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...
-
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...
-
Dislocation Structure and Propagation with Molecular Dynamics
Teaching Materials | 20 Feb 2019 | Contributor(s):: Sam Reeve, Alejandro Strachan
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.
-
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...
-
MSEN 201 Introduction to Materials Science & Engineering
Courses | 13 Feb 2019 | Contributor(s):: Patrick J Shamberger
Fundamental principles of materials science and engineering and their application toward complex engineering challenges; relationship between materials structure and structural and functional properties of engineered materials; property-performance relationships; principle classes of materials,...
-
Solidification Simulation of Pure Metal in Semi-Infinite Mold
Tools | 12 Feb 2019 | Contributor(s):: Michael S Titus, Justin Cooper, Dongsheng Wen
Simulate the solidification of various pure metals in various mold materials. Adjust mold and metal properties.
-
Machine Learning for Materials Science: Part 1
Tools | 09 Feb 2019 | Contributor(s):: Juan Carlos Verduzco Gastelum, Alejandro Strachan, Saaketh Desai
Machine learning and data science tools applied to materials science