相关论文: Deformation in amorphous-crystalline nanolaminates…

Crystal plasticity of sub-micron finite volumes is characterized by the flow of emergent dislocation defects, giving rise to size effects in mechanical properties and avalanche phenomena. In this chapter, we present a minimal model for…

We investigate theoretically the morphology of a thin nematic film adsorbed at flat substrate patterned by stripes with alternating aligning properties, normal and tangential respectively. We construct a simple "exactly-solvable" effective…

The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

Dislocations are the main carriers of the permanent deformation of crystals. For simulations of engineering applications, continuum models where material microstructures are represented by continuous density distributions of dislocations…

Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…

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…

We derive effective equations of motion governing the dynamics of sharp interfaces in phase-separated binary mixtures driven by spatio-temporal modulations of their material properties. We demonstrate, in particular, that spatial…

We explore the physics of thermal impedance matching at the interface between two dissimilar materials by controlling the properties of a single atomic mass or bond. The maximum thermal current is transmitted between the materials when we…

Engineering wear models are generally empirical and lack connections to the physical processes of debris generation at the nanoscale to microscale. Here, we thus analyze wear particle formation for sliding interfaces in dry contact with…

The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…

Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…

We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…

A variational model for describing the morphology of two-phase continua by allowing for the interplay between coherent and incoherent interfaces is introduced. Coherent interfaces are characterized by the microscopical arrangement of atoms…

The transition between linear and nonlinear regimes of the mode-coupling instability (MCI) operating in a monolayer plasma crystal is studied. The mode coupling is triggered at the centre of the crystal and a melting front is formed, which…

Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand its structure and how to rationalise its metastability as an…

Growing experimental evidence indicates that topological defects could serve as organizing centers in the morphogenesis of tissues. Here, we provide a quantitative explanation for this phenomenon, rooted in the buckling theory of deformable…

In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…

We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this…

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…