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Direct growth of graphene by industrially scalable methods on suitable dielectric substrates is critical to the development of practical electronic and spintronic devices. Graphene growth by molecular beam epitaxy on the commensurate substrate h-BN(0001) and on other weakly interacting substrates has previously been demonstrated. We have been able to use MBE to grow graphene on incommensurate Co3O4(111),...
The impossible combinations of materials properties required for essential industrial applications have made the present paradigm of empirically based experimental synthesis and characterization increasingly untenable. Since all properties of all materials are in principle describable by quantum mechanics (QM), one could in principle replace current empirical methods used to model materials properties...
We report an approach to large-scale atomistic simulations of chemical initiation processes in shocked energetic materials based on a parallel implementation of the ReaxFF reactive force field. Here we present results of Compressive Shear Reactive Dynamics (CSRD) simulations on compressed PETN and RDX single crystal, conventional high explosives. We show that CSRD can evaluate anisotropy of shock...
We report an approach to large-scale atomistic simulations of chemical initiation processes in shocked energetic materials based on parallel implementation of the ReaxFF reactive force field. Here, we present results of reactive molecular dynamics (MD) simulations of shocked Pentaerythritol Tetranitrate (PETN) single crystal, a conventional high explosive. We study a planar wall impact to compare...
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