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Atomistic Material Science
03 Nov 2011 | | Contributor(s):: Alejandro Strachan
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
BME 695L Special Lecture 2: X-ray Photoelectron Spectroscopy (XPS) in Biologically-Relevant Applications
01 Nov 2011 | | Contributor(s):: Dmitry Zemlyanov
Guest lecturer: Dmitry Zemlyanov
Boron Nitride Nanotube Structure
07 Oct 2011 | | Contributor(s):: Brian Demczyk, J. Cumings, A. Zettl
We have used high-resolution transmission electron microscopy to resolve the basal plane structure and chirality relationships in boron nitride nanotubes.
Comparison of strain relaxation in epitaxial Si0.3Ge0.7 films grown on Si(001) and Ge(001)
07 Oct 2011 | | Contributor(s):: Brian Demczyk, R. Naik, G. Auner, C. Kota, U. Rao
Surface and interfacial strain have been computed for SiGe thin films grown by UHVCVD,based on measurements via transmission electron microscopy and Raman spectroscopy.
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.
Growth of Cu films on hydrogen terminated Si(lQ0) and Si(lll) surf&es
We have employed reflection high energy electron diffraction (RHEED) and high resolutiontransmission electron microscopy (HREM) to study Cu films grown on hydrogen terminatedSi( 100) and Si( 111) substrates by molecular beam epitaxy.
In-situ carbon nanotube tensile test
07 Oct 2011 | | Contributor(s):: Brian Demczyk
This represents the first in-situ tensile test observed in a transmission electron microscope.
Interface structure and surface morphology of (Co, Fe, Ni)/Cu/Si(100) thin films
07 Oct 2011 | | Contributor(s):: Brian Demczyk, V.M. Naik, A. Lukaszew, R. Naik, G. W. Auner
We have examined bilayer Co/Cu, Fe/Cu, and Ni/Cu films deposited by molecular-beam epitaxy onhydrogen-terminated @100# silicon substrates.
Lubrication Effects on Head-Disk Spacing Loss
07 Oct 2011 | | Contributor(s):: Brian Demczyk, J. Liu, C. Y. Chen, S. Zhang
The effects of lubrication thickness on the magnetic recording head-media tribology were investigated in this study.
Magnetic properties of magnetron sputtered Co-Cr thin films
07 Oct 2011 | | Contributor(s):: Brian Demczyk, J. O. Artman
The magnetic properties 01 magnetron sputtered CO-22 at.% Cr films of various thickness deposited on glass have been examined, with particular attentionto the various contributions to the film anisotropy
Origin of the orientation ratio in sputtered longitudinal media
07 Oct 2011 | | Contributor(s):: Brian Demczyk, J. N. Zhou, G. Choe, E. Stach, E. C. Nelson, U. Dahmen
The surface morphology, thin film microstructure, and crystallography of sputtered longitudinalmedia were examined by atomic force and transmission electron microscopy.
Oxidation Behavior of CoCr Thin Films
In this work, elemental redistribution of annealed CoCr thin films has been investigated by X-ray photoelectron spectroscopy.
Experiments and Models Regarding Strain Dependent Thermal Conductivity and Strength at the Nanoscale and Microscale
22 Sep 2011 | | Contributor(s):: Vikas Tomar
Silicon micro- and nano-structures are essential in today’s integrated circuits and sensors. The functioning and performance of such devices are highly affected by thermal properties. Due to the size effect, the thermal properties of bulk silicon cannot represent those of silicon...
Mesoscopic Simulations of Nitromethane
22 Sep 2011 | | Contributor(s):: Jean-Bernard Maillet
We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been added to the previous model, in particular concerning the intermolecular force field and the...
Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 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...
nanoMATERIALS nanoscale heat transport
out of 5 stars
03 Nov 2010 | | Contributor(s):: Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Non-equilibrium MD simulations of heat transport in nano-materials