相关论文: On the competition between dislocation transmissio…

Pathways and structural dynamics of phase transformations impact performance of materials in energy and information storage technologies. Palladium hydride ($\mathrm{PdH}_x$) nanocrystals are an ideal model system for studying…

Strongly anisotropic geomaterials undergo fracture under compressive loading. This paper applies a phase-field fracture model to study this fracture process. While phase-field fracture models have several advantages, they provide unphysical…

We present a formal derivation of a drift-diffusion model for stationary electron transport in graphene, in presence of sharp potential profiles, such as barriers and steps. Assuming the electric potential to have steep variations within a…

This paper addresses the modeling of fracture in quasi-brittle materials using a phase-field approach to the description of crack topology. Within the computational mechanics community, several studies have treated the issue of modeling…

We perform first-principles calculations of electron transport across a nickel-graphene interface. Four different geometries are considered, where the contact area, graphene and nickel surface orientations and the passivation of the…

Phase-field models are a leading approach for realistic fracture problems. They treat the crack as a second phase and use gradient terms to smear out the crack faces, enabling the use of standard numerical methods for simulations. This…

This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…

In the phase-field modeling of brittle fracture, anisotropic constitutive assumptions for the degradation of stored elastic energy due to fracture are crucial to preventing cracking in compression and obtaining physically sound numerical…

Defects play a key role in deciding the mechanisms and kinetics of phase transformations. In this paper, we show how dislocations influence phase separation in alloys with miscibility gap. Specifically, depending on the ratio of pipe…

This article is an overview of recent experimental and theoretical work on transport in phase-coherent hybrid nanostructures, with particular emphasis on dc electrical conduction. A summary of multiple scattering theory and the…

A two-dimensional (2D) dislocation continuum theory is being introduced. The present theory adds elastic rotation, dislocation density, and background stress to the classical energy density of elasticity. This theory contains four material…

Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…

This work presents a Euler-Bernoulli beam finite element (FE) model to study the interlayer interaction mechanics of graphene nanoribbon (GNR) over a graphene substrate. The FE model is calibrated using molecular dynamics (MD) simulations…

Using large-scale atomistic simulations, dislocation mechanics in the presence of linear complexions are investigated in an Fe-Ni alloy, where the complexions appear as nanoparticle arrays along edge dislocation lines. When mechanical shear…

In this paper we develop a link between the atomic-level modeling of the glide of 1/2<111> screw dislocations at 0 K and the thermally activated motion of these dislocations via nucleation of pairs of kinks. For this purpose, we introduce…

The two-dimensional layered compound PdCoO$_2$ is one of the best oxide conductors, providing an intriguing research arena opened by the long mean free path and the very high mobility of ~51000 cm2/Vs. These properties turn PdCoO$_2$ into a…

The developed computational approach is capable of initiating and propagating cracks inside materials and along material interfaces of general multi-domain structures under quasi-static conditions. Special attention is paid to particular…

In this paper, we prove the convergence from the atomistic model to the Peierls--Nabarro (PN) model of two-dimensional bilayer system with complex lattice. We show that the displacement field of the dislocation solution of the PN model…

Information processing devices operating in the quantum mechanical regime strongly rely on the quantum coherence of charge carriers. Studies of electronic dephasing in conventional metallic and semiconductor systems have not only paved the…

Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…