Related papers: Closing the gap between atomic-scale lattice defor…
Motivated by recent studies of fractons, we demonstrate that elasticity theory of a two-dimensional quantum crystal is dual to a fracton tensor gauge theory, providing a concrete manifestation of the fracton phenomenon in an ordinary solid.…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
Stressed dislocation pattern formation in crystal plasticity at finite deformation is demonstrated for the first time. Size effects are also demonstrated within the same mathematical model. The model involves two extra material parameters…
We investigate the emergence of isotropic linear elasticity in amorphous and polycrystalline solids, via extensive numerical simulations. We show that the elastic properties are correlated over a finite length scale $\xi_E$, so that the…
We develop a theoretical framework for the diffusion of a single unconstrained species of atoms on a crystal lattice that provides a generalization of the classical theories of atomic diffusion and diffusion-induced phase separation to…
Lattice deformations in graphene couple to the low-energy electronic degrees of freedom as effective scalar and gauge fields. Using molecular dynamics simulations, we show that the optical component of the displacement field, i.e., the…
In this paper, we investigate some micromechanical aspects of elasto-plasticity in heterogeneous geomaterials. The aim is to upscale the elasto-plastic behavior for a representative volume of the material which is indeed a very challenging…
Strain has a crucial effect on the optical and electronic properties of nanostructures. We calculate the atomistic strain distribution in silicon nanocrystals up to a diameter of 3.2 nm embedded in an amorphous silicon dioxide matrix. A…
Soft colloids allow to explore high density states well beyond random close packing. An important open question is whether softness controls the dynamics under these dense conditions. While experimental works reported conflicting results,…
We have written expressions for the free energy of a cholesteric liquid crystal in an approximation using the elasticity constants K_1, K_2, K_3 and the energy variation and the corresponding energy and energy gradient along the direction…
This contribution presents a diffuse framework for modeling cracks in heterogeneous media. Interfaces are depicted by static phase-fields. This concept allows the use of non-conforming meshes. Another phase-field is used to describe the…
The measurement of the Avogadro constant by counting Si atoms is based on the assumption that Si balls of about 94 mm diameter have a perfect crystal structure up to the outermost atom layers. This not the case because of the surface…
This paper presents a phase-field model for simulating the three-dimensional deformation of vesicle membranes, incorporating area-difference elasticity, with constraints on bulk volume and surface area. We develop efficient numerical…
We formulate a large-strain model of single-slip crystal elastoplasticity in the framework of energetic solutions. Numerical performance of the model is compared with lab experiments on the compression of a stack of note papers.
The macroscopic surface electric susceptibility determines the linear optical properties of an insulating single-layer two-dimensional atomic crystal, and can be expressed in terms of the microscopic polarizability of the atoms. We compute…
Using Monte Carlo simulations, we study the properties of an elastic triangular lattice subject to a random background potential. As the cooling rate is reduced, we observe a rather sudden crossover between two different glass phases, one…
We develop and demonstrate the first general computational tool for finite deformation static and dynamic dislocation mechanics. A finite element formulation of finite deformation (Mesoscale) Field Dislocation Mechanics theory is presented.…
A finite-deformation crystal-elasticity membrane model for Transition Metal Dichalcogenide (TMD) monolayers is presented. Monolayer TMDs are multi-atom-thick two-dimensional (2D) crystalline membranes having atoms arranged in three parallel…
Wehrenberg et. al. [Nature 550 496 (2017)] used ultrafast in situ x-ray diffraction at the LCLS x-ray free-electron laser facility to measure large lattice rotations resulting from slip and deformation twinning in shock-compressed…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…