118 research outputs found
The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study
Two experimental studies reported the spontaneous formation of amorphous and
crystalline structures of C60 intercalated between graphene and a substrate.
They observed interesting phenomena ranging from reaction between C60 molecules
under graphene to graphene sagging between the molecules and control of strain
in graphene. Motivated by these works, we performed fully atomistic reactive
molecular dynamics simulations to study the formation and thermal stability of
graphene wrinkles as well as graphene attachment to and detachment from the
substrate when graphene is laid over a previously distributed array of C60
molecules on a copper substrate at different values of temperature. As graphene
compresses the C60 molecules against the substrate, and graphene attachment to
the substrate between C60s ("C60s" stands for plural of C60) depends on the
height of graphene wrinkles, configurations with both frozen and non-frozen
C60s structures were investigated in order to verify the experimental result of
stable sagged graphene when the distance between C60s is about 4 nm and height
of graphene wrinkles is about 0.8 nm. Below the distance of 4 nm between C60s,
graphene becomes locally suspended and less strained. We show that this happens
when C60s are allowed to deform under the compressive action of graphene. If we
keep the C60s frozen, spontaneous "blanketing" of graphene happens only when
the distance between them are equal or above 7 nm. Both above results for the
existence of stable sagged graphene for C60 distances of 4 or 7 nm are shown to
agree with a mechanical model relating the rigidity of graphene to the energy
of graphene-substrate adhesion. In particular, this study might help the
development of 2D confined nanoreactors that are considered in literature to be
the next advanced step on chemical reactions.Comment: 7 pages, 4 figure
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its
binary alloys with transition metals are determined from density functional
theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd,
Sn, Ta and Cr are substituted into Au at concentrations up to 4%. A comparison
of various proposed methodologies to calculate SFEs is given. The intrinsic SFE
decreases for all alloying elements from its value for pure Au, but SFE
energies (both stable and unstable) vary strongly with the distance of the
alloying element from the stacking fault region, and with alloy concentration.
The compositional dependence of the SFE on the volume change associated with
alloying element is determined. This work demonstrates that the SFE is strongly
influenced by misfit strain caused by the alloying elements. Moreover, the
computed generalized SFE curves provide information valuable to developing an
understanding of the deformation behavior of Au and Au-alloys
Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design
A data driven methodology is developed for tracking the collective influence of the multiple attributes of alloying elements on both thermodynamic and mechanical properties of metal alloys. Cobalt-based superalloys are used as a template to demonstrate the approach. By mapping the high dimensional nature of the systematics of elemental data embedded in the periodic table into the form of a network graph, one can guide targeted first principles calculations that identify the influence of specific elements on phase stability, crystal structure and elastic properties. This provides a fundamentally new means to rapidly identify new stable alloy chemistries with enhanced high temperature properties. The resulting visualization scheme exhibits the grouping and proximity of elements based on their impact on the properties of intermetallic alloys. Unlike the periodic table however, the distance between neighboring elements uncovers relationships in a complex high dimensional information space that would not have been easily seen otherwise. The predictions of the methodology are found to be consistent with reported experimental and theoretical studies. The informatics based methodology presented in this study can be generalized to a framework for data analysis and knowledge discovery that can be applied to many material systems and recreated for different design objectives
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The Development of Models to Optimize Selection of Nuclear Fuels through Atomic-Level Simulation
Demonstrated that FRAPCON can be modified to accept data generated from first principles studies, and that the result obtained from the modified FRAPCON make sense in terms of the inputs. Determined the temperature dependence of the thermal conductivity of single crystal UO2 from atomistic simulation
Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations
The reactive empirical bond order (REBO) potential developed by Brenner et al. [Phys. Rev. B 42, 9458 (1990); J. Phys. Condens. Matter 14, 783 (2002)] for molecular dynamics (MD) simulations of hydrocarbons, and recently extended to include interactions with oxygen atoms by Ni et al. [J. Phys. Condens. Matter 16, 7261 (2004)], is modified for graphene-oxide (GO). Based on density-functional-theory (DFT) calculations, we optimized the REBO-CHO potential (in which CHO denotes carbon, hydrogen, and oxygen) to improve its ability to calculate the binding energy of an oxygen atom to graphene and the equilibrium C-O bond distances. In this work, the approach toward the optimization is based on modifying the bond order term. The modified REBO-CHO potential is applied to investigate the properties of some GO samples.close111
Behavior of molecules and molecular ions near a field emitter
The cold emission of particles from surfaces under intense electric fields is a process which underpins a variety of applications including atom probe tomography (APT), an analytical microscopy technique with near-atomic spatial resolution. Increasingly relying on fast laser pulsing to trigger the emission, APT experiments often incorporate the detection of molecular ions emitted from the specimen, in particular from covalently or ionically bonded materials. Notably, it has been proposed that neutral molecules can also be emitted during this process. However, this remains a contentious issue. To investigate the validity of this hypothesis, a careful review of the literature is combined with the development of new methods to treat experimental APT data, the modeling of ion trajectories, and the application of density-functional theory simulations to derive molecular ion energetics. It is shown that the direct thermal emission of neutral molecules is extremely unlikely. However, neutrals can still be formed in the course of an APT experiment by dissociation of metastable molecular ions
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