Related papers: Surface Shear Transformation Zones in Amorphous So…
Shear strain localization into shear bands is associated with velocity weakening instabilities and earthquakes. Here, we simulate steady-state plane-shear flow of numerical granular material (gouge), confined between parallel surfaces. Both…
The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe0.70Ni0.11 Cr0.19 over a range of stresses…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
We use molecular dynamics (MD) simulations to study surface-directed spinodal decomposition (SDSD) in unstable binary ($AB$) fluid mixtures at wetting surfaces. The thickness of the wetting layer $R_1$ grows with time $t$ as a power-law…
We investigate the linear elastic response of amorphous solids to a shear strain at zero temperature. We find that the response is characterized by at least two distinct shear moduli. The first one, $\mu_{\rm ZFC}$, is associated with the…
We demonstrate that irreversible structural reorganization is not necessary for the observation of yield behaviour in an amorphous solid. While the majority of solids strained to their yield point do indeed undergo an irreversible…
Molecular dynamics simulations are performed to examine the dynamic response of amorphous solids to oscillatory shear at finite temperatures. The data were collected from a poorly annealed binary glass, which was deformed periodically in…
We numerically and theoretically study macroscopic properties of dense, sheared granular materials. In this process we first introduce an invariance in Newton's equations, explain how it leads to Bagnold's scaling, and discuss how it…
Variable-amplitude oscillatory shear tests are emerging as powerful tools to investigate and quantify the nonlinear rheology of amorphous solids, complex fluids and biological materials. Quite a few recent experimental and atomistic…
Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Topological insulators (TIs) represent a novel quantum state of matter, characterized by edge or surface-states, showing up on the topological character of the bulk wave functions. Allowing electrons to move along their surface, but not…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
We derive statistical equilibrium solutions of the truncated inviscid surface quasi-geostrophic (SQG) equations, and verify the validity of these solutions at late times in numerical simulations of the truncated SQG equations. The results…
This work models brittle fracture using a linearized surface-substrate theory in which the crack faces possess surface stresses derived from a surface strain-gradient elastic energy. The model incorporates surface stretching, curvature, and…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
In scenarios where a sustained energetic particle source strongly drives toroidal Alfv\'en eigenmodes (TAE), and phase-space transport is insufficient to saturate TAE, this novel theory of TAE-zonal mode (ZM)-turbulence -- self-regulated by…
The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory…
We present a coupled large-eddy simulation (LES) and bed morphodynamics study to investigate the influence of sediment dynamics on the performance of a utility-scale marine hydrokinetic vertical-axis turbine (VAT) parametrized by an…