arXiv subjects

Mark T. Lusk

Publications and source records attributed to Mark T. Lusk.

42 records · Page 3Linked to original sources

arXiv2010

Hybrid Monte Carlo Simulation of Stress-Induced Texture Evolution with Inelastic Effects

A hybrid Monte Carlo (HMC) approach is employed to quantify the influence of inelastic deformation on the microstructural evolution of polycrystalline materials. This approach couples a time explicit material point method (MPM) for deformation with a calibrated Monte Carlo model for grain boundary motion. A rate-independent crystal plasticity model is implemented to account for localized plastic deformations in polycrystals. The dislocation energy difference between grains provides an additional driving force for texture evolution. This plastic driving force is then brought into a MC paradigm via parametric links between MC and sharp-interface (SI) kinetic models. The MC algorithm is implemented in a parallelized setting using a checkerboard updating scheme. As expected, plastic loading favors texture evolution for grains which have a bigger Schmid factor with respect to the loading direction, and these are the grains most easily removed by grain boundary motion. A macroscopic equation is developed to predict such texture evolution.

cond-mat.mtrl-sci↗

arXiv2010

Embedded Ribbons of Graphene Allotropes: An Extended Defect Perspective

Four fundamental dimer manipulations can be used to produce a variety of localized and extended defect structures in graphene. Two-dimensional templates result in graphene allotropes, here viewed as extended defects, which can exhibit either metallic or semiconducting electrical character. \emph{Embedded allotropic ribbons}--i.e. thin swaths of the new allotropes--can also be created within graphene. We examine these ribbons and find that they maintain the electrical character of their parent allotrope even when only a few atoms in width. Such extended defects may facilitate the construction of monolithic electronic circuitry.

cond-mat.mes-hall↗

arXiv2010

Graphene Nanoengineering and the Inverse-Stone-Thrower-Wales Defect

We analyze a new fundamental building block for monolithic nanoengineering on graphene: the Inverse-Stone-Thrower-Wales (ISTW) defect. The ISTW is formed from a pair of joined pentagonal carbon rings placed between a pair of heptagonal rings; the well-known Stone-Thrower-Wales (STW) defect is the same arrangement, but with the heptagonal rather than pentagonal rings joined. When removed and passivated with hydrogen, the structure constitutes a new molecule, diazulene, which may be viewed as the result of an ad-dimer defect on anthracene. Embedding diazulene in the honeycomb lattice, we study the effect of ad-dimers on planar graphene. Because the ISTW defect has yet to be experimentally identified, we examine several synthesis routes and find one for which the barrier is only slightly higher than that associated with adatom hopping on graphene. ISTW and STW defects may be viewed as fundamental building blocks for monolithic structures on graphene. We show how to construct extended defect domains on the surface of graphene in the form of blisters, bubbles, and ridges on a length scale as small as 2 angstroms by 7 angstroms. Our primary tool in these studies is density functional theory.

cond-mat.mtrl-sci↗

arXiv2009

A Single Mobility Function for the Square-Lattice Ising Model and Its Application to Calibrated Monte Carlo Kinetics

Computational experiments are used to show that grain boundary mobility is independent of driving force in a two-dimensional, square-lattice Ising model with Metropolis kinetics. This is established over the entire Monte Carlo temperature range. A calibration methodology is then introduced which endows the Monte Carlo algorithm with time and length scales and allows the Monte Carlo parameters to be expressed directly in terms of experimentally measurable parameters. A comparison of results obtained for a variety of driving forces and temperature conditions indicates that such Calibrated Monte Carlo models are able to capture the grain boundary kinetics predicted by sharp-interface theory.

cond-mat.mtrl-sci↗

arXiv2009

Nanoengineering Carbon Allotropes from Graphene

Monolithic structures can be built into graphene by the addition and subsequent re-arrangement of carbon atoms. To this end, ad-dimers of carbon are a particularly attractive building block because a number of emerging technologies offer the promise of precisely placing them on carbon surfaces. In concert with the more common Stone-Wales defect, repeating patterns can be introduced to create as yet unrealized materials. The idea of building such allotropes out of defects is new, and we demonstrate the technique by constructing two-dimensional carbon allotropes known as haeckelite. We then extend the idea to create a new class of membranic carbon allotropes that we call \emph{dimerite}, composed exclusively of ad-dimer defects.

cond-mat.mtrl-sci↗

arXiv2008

Nano-Engineering Defect Structures on Graphene

We present a new way of nano-engineering graphene using defect domains. These regions have ring structures that depart from the usual honeycomb lattice, though each carbon atom still has three nearest neighbors. A set of stable domain structures is identified using density functional theory (DFT), including blisters, ridges, ribbons, and metacrystals. All such structures are made solely out of carbon; the smallest encompasses just 16 atoms. Blisters, ridges and metacrystals rise up out of the sheet, while ribbons remain flat. In the vicinity of vacancies, the reaction barriers to formation are sufficiently low that such defects could be synthesized through the thermally activated restructuring of coalesced adatoms.

cond-mat.mtrl-sci↗