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Demonstrations for the Materials Science Classroom
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...
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Density Functional Theory: A great physics success story
01 Mar 2012 | | Contributor(s):: Kieron Burke
Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional theory is and describe some problems of current interest.
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Design, Fabrication, and Characterization of 3D Hollow Ceramic Nano-Architectures
06 Dec 2018 | | Contributor(s):: Dongchan Jang
In this work, we present a new design criterion capable of significantly abating strength degradation in lightweight materials, by successfully combining size-induced strengthening effect in nanomaterials with architectural design of cellular porous materials. Hollow-tube-based 3D ceramic...
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Designing Architectured Materials: Evolution vs. Intelligent Design
01 Nov 2016 | | Contributor(s):: Pablo Daniel Zavattieri
There is a strong demand for new paradigms of design and development of advanced high-performance structural materials with high strength and durability that are low-cost and renewable with novel combinations of properties. Yet, most of these applications require high-performance materials that...
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Designing Nanocomposite Materials for Solid-State Energy Conversion
10 Nov 2005 | | Contributor(s):: Timothy D. Sands
New materials will be necessary to break through today's performance envelopes for solid-state energy conversion devices ranging from LED-based solid-state white lamps to thermoelectric devices for solid-state refrigeration and electric power generation. The combination of recent materials...
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Designing Nanocomposite Thermoelectric Materials
08 Nov 2005 | | Contributor(s):: Timothy D. Sands
This tutorial reviews recent strategies for designing high-ZT nanostructured materials, including superlattices, embedded quantum dots, and nanowire composites. The tutorial highlights the challenges inherent to coupled electronic and thermal transport properties.
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Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
29 Jul 2011 | | Contributor(s):: Adri van Duin
This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it will address how these reactive force fields can be trained against QM-data, thus greatly enhancing...
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Device Physics and Simulation of Silicon Nanowire Transistors
20 May 2006 | | Contributor(s):: Jing Wang
As the conventional silicon metal-oxide-semiconductor field-effect transistor (MOSFET) approaches its scaling limits, many novel device structures are being extensively explored. Among them, the silicon nanowire transistor (SNWT) has attracted broad attention from both the semiconductor industry...
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DFT
13 Jan 2017 |
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DFT calculations with Quantum ESPRESSO
07 Jul 2010 | | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
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DFT Material Properties Simulator
21 Jul 2015 | | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
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DFT-LDA Helium
29 Nov 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.
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Dielectrics by Growth and Deposition
16 Mar 2018 | | Contributor(s):: NACK Network
Outline:Introduction - Silicon DioxideTypes of OxideFurnace DepositionDry OxidationWet OxidationHigh Pressure OxidationChemical Vapor DepositionModifying Dielectric Constant
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Diffusion Calculator: FCC Dilute Solutes
25 Sep 2015 | | Contributor(s):: Henry Wu, DANE MORGAN
This tool calculates the diffusivity of a dilute solute in an FCC lattice with the 5-frequency model.
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Diffusion Calculator: HCP Dilute Solutes
25 Sep 2015 | | Contributor(s):: Henry Wu, DANE MORGAN
This tool calculates the diffusivity of a dilute solute in an HCP lattice with the 8-frequency model.
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Dimensional Analysis for Dummies
20 Mar 2019 |
Derivation of the error function solution to the diffusion equation, and description of the point source in 1-, 2- and 3-dimensions..
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Dimensional Analysis: Catalytic Combustion of Carbon Monoxide
16 May 2019 | | Contributor(s):: Adam Powell
Use dimensional analysis to understand how parameters and material properties determine uniformity of reactant gas concentration across porous spheres coated with catalysts.
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Direct mechanical measurement of the tensile strength and elastic modulus of multiwalled carbon nanotubes
07 Oct 2011 | | Contributor(s):: Brian Demczyk, Y.M. Wang, J. Cumings, M. Hetman, W. Han, A. Zettl. R. O. Ritchie
This work represents the first in-situ measurenment of the tensile strength of a carbon nanotuube.
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Dislocation Structure and Propagation with Molecular Dynamics
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.
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DNA and Protein Analysis using Nanotechnology I
19 Mar 2018 | | Contributor(s):: Terry Kuzma, NACK Network
OutlinePart 1: This lectureMicroarrayTechnologyMicrofluidicsOverviewPart 2: Can be viewed hereCommon Materials and Processes