Search Results - "Straub, G K"

Linking Experimental Characterization and Computational Modeling of Grain Growth in Al-Foil by Demirel, M C, Kuprat, A P, George, D C, Straub, G K, Rollett, A D

“…Experimental results on grain boundary properties and grain growth obtained using the Electron Backscattered Diffraction (EBSD) technique are compared with the…”
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Analytic methods for the calculation of the electronic structure of solids by STRAUB, G. K, HARRISON, W. A

“…Andersen's atomic-sphere approximation has been utilized with approximations based upon linear-combination of atomic orbitals (LCAO) theory to obtain approx…”
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Thermodynamic properties of fluid sodium from molecular dynamics by STRAUB, G. K, SCHIFERL, S. K, WALLACE, D. C

“…The high-temp. thermodynamic properties of metallic fluid Na were calculated from melting to a temp. T = 2200K. A pseudopotential model was used that consisted…”
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Ab initio calculation of melting and thermodynamic properties of crystal and liquid aluminum by Straub, GK, Aidun, JB, Wills, JM, Sanchez-Castro, CR, Wallace, DC

“…A first-principles technique for calculating accurate equations of state of metals is illustrated with an application to Al. Results for the thermodynamic…”
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Molecular dynamics of shock waves in one-dimensional chains. II. Thermalization by Straub, G. K., Holian, B. L., Petschek, R. G.

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Electronic structure and properties of d- and f-shell-metal compounds by HARRISON, W. A, STRAUB, G. K

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Stresses and elastic constants of metals with classical ion motion by WALLACE, D. C, SCHIFERL, S. K, STRAUB, G. K

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Thermodynamic calculations for bcc sodium at high pressures by STRAUB, G. K, WALLACE, D. C

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Melting of Pseudopotential Sodium From Molecular Dynamics by Holian, B L, Straub, G K, Swanson, R E, Wallace, D C

“…For a pseudopotential model of metallic Na, the Gibbs free energy of the fluid phase was calculated by a combination of molecular dynamics and the high-temp…”
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Contributions from the DOE center for semiconductor modeling and simulation by Albers, R.C., Cartwright, D.C., George, D.C., Kress, J.D., Kwan, T.J., Nebel, R.A., Soran, P.D., Straub, G.K., Trease, H.E., Walker, R.B., Hays, G.N.

“…The US Department of Energy (DOE) and the Semiconductor Research Corporation (SRC) have recently initiated a five-year program, which combines the…”
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Thermodynamic properties of solid sodium from quasiharmonic lattice dynamics and molecular dynamics by Swanson, Richard E., Straub, Galen K., Holian, Brad L., Wallace, Duane C.

“…Quasiharmonic-lattice-dynamics and molecular-dynamics calculations were performed on metallic Na from the low-temp. region to above melting at several…”
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Self-consistent tight-binding theory of elasticity in ionic solids by Straub, GK, Harrison, WA

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Ensemble corrections for the molecular-dynamics ensemble by Wallace, Duane C., Straub, Galen K.

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Study of the Martensitic Phase Transition in Sodium by Straub, Galen K., Wallace, Duane C.

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High-temperature free-energy expansion for metal fluids by Wallace, Duane C., Holian, Brad L., Johnson, James D., Straub, Galen K.

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Temperature dependence of pair correlations and correlation entropy in a fluid by Sanchez-Castro, CR, Aidun, JB, Straub, GK, Wills, JM, Wallace, DC

“…For a system of atoms interacting through a pair potential, the entropy is evaluated by molecular dynamics at temperatures from the liquid to the gas. The pair…”
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