Table of ContentsA Facility for Simulating the Dynamic Response of Materials Simulation Development Roadmap Goals of the proposed research Roadmap for Materials Properties Materials Properties Milestones Simulation Development Roadmap MP?HE Simulation Development Roadmap MP?SD Simulation Development Roadmap MP?CT Personnel — Materials Properties Organization - Materials Properties External Meetings - Materials Properties ASCI Materials Properties Workshop Milestones, MP Software Integration Role of Computer Science (CS?MP) Current Research in Methods for MP Quantum Mechanics (HY=EY) QM Methodology (Jaguar) QM Parallelization (Jaguar) Quest: Sandia Software for PBC QM CS/MP 1: Improved Matrix Acceleration Progress Molecular Dynamics (F=MA) MPSim with PB Solvation Integrate NEIMO in MPSim CS/MP 2: Lightweight Threads in MD Accomplishments, Overview Milestones, HE MD and Force Field Development for HMX Crystallographic Forms of HMX Correlation of Density of States (from MD) with Sensitivity (h50 measurement) Compare Vibrational Frequencies QM (DFT-B3LYP/6-31G**) with FF (Dreiding) Pressure Dependence of Crystallographic Cell Parameters for b-HMX (Theory using Dreiding, open symbols) with Experiments from Cady & Ollinger (filled symbols) Elastic Constants and Bulk Modulus of b-HMX Experimental Data (Joe Zaug, LANL), Theory (Dreiding) HMX Cold Compression Curves for the 4 crystal morphologies Isothermal P-V curves for b-HMX Calculation of Shock Adiabat intersection with P-V isotherms b-HMX Cv from Phonon Dispersion Curves of Crystal Convergence of Gruneissen Parameter from 50ps (0.5fs step) MD of 4x3x2 supercell of b-HMX TATB (1,3,5-triamino-2,4,6-trinitrobenzene) TATB Isothermal Equation of State PPT Slide TATB Kel-F800 Kel-F 800 Atomistic Simulations Kel-F 800 Atomistic Simulations Kel-F800 Kel-F800 Large scale MD simulations of HE Milestones, Solid Dynamics Accomplishments, QM Metals DFT Simulation of Ta EOS Elastic Constants of BCC Ta Equations of State and Elasticity of HCP Metals EOS for HCP Fe, Co and Re (Cohen) Elastic Constants of HCP Co (Cohen) Elastic Constants for HCP Fe (Cohen) Acoustic Velocities for HCP Fe MP: Force Fields for material properties PPT Slide Morse Stretch Variable Charge (MS-Q) FF for oxides and ceramics MP: FF Development Future Plan Properties of bcc metals from new FF (Fe and Ta) Physical properties of a-iron PPT Slide Plasticity: Deformation and flow as a function of strain rate PPT Slide Pressure induced phase transformations in silica Structure of vitreous silica from MD with MS-Q FF Force Fields from ab initio QM (DFT-GGA): MgO Phase Diagram of MgO from qMS-Q FF Determination of kinetics of B1-B2 Transition Path Extended Bond Order Dependent - FF Extended Bond Order Dependent - FF PPT Slide PPT Slide MP: Solid Dynamics Future Plan PPT Slide Nonequilibrium molecular dynamics (NEMD) Shear viscosity of Cu:Au alloy from NEMD PPT Slide MP: publications and submitted manuscripts |
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