相关论文: Energy of low angle grain boundaries based on cont…

We use a free energy functional theory to elucidate general properties of heterogeneously ordering, fast folding proteins, and we test our conclusions with lattice simulations. We find that both structural and energetic heterogeneity can…

In this paper, we develop the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) for convection-diffusion equations with inhomogeneous Dirichlet, Neumann and Robin boundary conditions, along with…

While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…

For potentially wider applications of ceramics with dislocation-tuned mechanical and functional properties, it is pertinent to achieve dislocation engineering in polycrystalline ceramics. However, grain boundaries (GBs) in general are…

This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…

The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…

A circular twist disclination is a nontrivial example of a defect in an elastic continuum that causes large deformations. The minimal potential energy and the corresponding displacement field is calculated by solving the…

In this paper we study the low-lying spectrum of the AKLT model perturbed by small, finite-range potentials and with open boundary conditions imposed at the edges of the chain. Our analysis is based on the \emph{local, iterative Lie…

A soft particle model for diblock (AB) copolymer melts is proposed. Each molecule is mapped onto two soft spheres built by Gaussian A- and B-monomer distributions. An approximate analytical expression for the joint distribution function for…

Triple junctions, line defects formed by the intersection of different grain boundaries, exist within all polycrystalline materials. While it has long been recognized that triple junctions could play an important role in microstructural…

Dissipative models for the quasi-static and dynamic response due to slip in an elastic body containing a single slip plane of vanishing thickness are developed. Discrete dislocations with continuously distributed cores can glide on this…

The Allen-Cahn equation is a gradient system, where the free-energy functional decreases monotonically in time. We develop an energy stable reduced order model (ROM) for a gradient system, which inherits the energy decreasing property of…

We propose a discrete lattice model of the energy of dislocations in three-dimensional crystals which properly accounts for lattice symmetry and geometry, arbitrary harmonic interatomic interactions, elastic deformations and discrete…

Solids with spatial variations in the crystalline axes naturally evolve into cells or grains separated by sharp walls. Such variations are mathematically described using the Nye dislocation density tensor. At high temperatures,…

Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…

We present an improved upper bound for the ground state energy of lattice fermion models with sign problem. The bound can be computed by numerical simulation of a recently proposed family of deformed Hamiltonians with no sign problem. For…

A novel semidiscrete Peierls-Nabarro model is introduced which can be used to study dislocation spreading at more than one slip planes, such as dislocation cross-slip and junctions. The strength of the model, when combined with ab initio…

The dynamics of dislocations confined to grain boundaries in a striped system are studied using electroconvection in the nematic liquid crystal N4. In electroconvection, a striped pattern of convection rolls forms for sufficiently high…

In classical elasticity theory the stress-field of a dislocation is characterized by a $1/r$-type singularity. When such a dislocation is considered together with an Allen-Cahn-type phase-field description for microstructure evolution this…

We study a continuum model of dislocation transport in order to investigate the formation of heterogeneous dislocation patterns. We propose a physical mechanism which relates the formation of heterogeneous patterns to the dynamics of a…