Search Results - "Garofalini, S.H."

Molecular dynamics simulations of cathode/glass interface behavior: effect of orientation on phase transformation, Li migration, and interface relaxation by Garofalini, S.H, Shadwell, P

“…The molecular dynamics (MD) computer simulation technique has been used to study electrolyte/cathode interfaces formed in Li-based thin film oxide solid state…”
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Three-body potential modeling of undoped and Er3+-doped lead silicate glass by Peres, T., Litton, D.A., Capobianco, J.A., Garofalini, S.H.

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Molecular dynamics simulations of Li transport between cathode crystals by Garofalini, S.H

“…The molecular dynamics (MD) computer simulation technique has been used to study the effect of an amorphous intergranular film (IGF) present in a…”
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Determining the radial pair-distribution function within intergranular amorphous films by numerical nanodiffraction by Koch, C.T., Garofalini, S.H.

“…We report on an alternative method to electron nanodiffraction and fluctuation microscopy for the determination of the reduced density function G ( r ) of…”
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Three-body potential modeling of undoped and Er 3+-doped lead silicate glass by Peres, T., Litton, D.A., Capobianco, J.A., Garofalini, S.H.

“…Molecular dynamics simulations (MD) using a three-body potential model was used to simulate the structure of undoped and Er 3+-doped lead silicate glass (PbO ·…”
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First-principles studies on structural properties of [beta]-cristobalite by Liu, F., Garofalini, S.H., King-Smith, R.D., Vanderbilt, D.

“…The structure of [beta]-cristobalite has been studied though a first-principles total-energy minimization in the local-density approximation using a…”
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Effect of Composition on the Penetration of Inert Gases Adsorbed onto Silicate Glass Surfaces by Kohler, A. E, Garofalini, S. H

“…Molecular dynamics (MD) computer simulations were used to study the adsorption of inert gases (N[sub 2], Ar, Ne) onto glass surfaces. There were four types of…”
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First-principles study of crystalline silica by Liu, F, Garofalini, SH, King-Smith, D, Vanderbilt, D

“…We have investigated the structural properties of five different crystalline forms of SiO[sub 2] using a first-principles approach. An ultrasoft Vanderbilt…”
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In situ deposition and XPS characterization of lithium based solid glass electrolyte/vanadia interfaces: Observation of lithium migration by Hensley, D.A., Garofalini, S.H.

“…In situ X-ray Photoelectron Spectroscopy (XPS) was used to examine the interfaces formed by reactive sputter deposition of vanadia onto several lithium based…”
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Oligomerization in silica sols by Feuston, B. P, Garofalini, S. H

“…An empirical potential containing two- and three-body terms for silica-water interactions is proposed, with the oxygen-oxygen interaction treated identically…”
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The structure of sodium trisilicate glass via molecular dynamics employing three-body potentials by Newell, R. G., Feuston, B. P., Garofalini, S. H.

“…Molecular dynamics simulations (MD) employing multibody potentials were used to simulate sodium trisilicate glass (Na2O·3SiO2). A multibody term has been added…”
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Scanning Tunneling Microscopy and Nanolithography on a Conducting Oxide, Rb0.3MoO3 by Garfunkel, E, Rudd, G, Novak, D, Wang, S, Ebert, G, Greenblatt, M, Gustafsson, T, Garofalini, S H

“…The scanning tunneling microscope has been used to image and modify the surface of a conducting oxide (Rb(0.3)MoO(3))in ambient atmosphere. Individual…”
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