相关论文: Boundaries Determine the Formation Energies of Lat…

The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…

Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers,…

The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…

In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a…

Two-dimensional (2D) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material's morphology. While some studies have…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…

Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…

We consider a model of lattice gas dynamics in the d-dimensional cubic lattice in the presence of disorder. If the particle interaction is only mutual exclusion and if the disorder field is given by i.i.d. bounded random variables, we prove…

Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…

Two-dimensional materials and their mechanical properties are known to be profoundly affected by rippling deformations. However, although ripples are fairly well understood, less is known about their origin and controlled modification.…

Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…

Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this…

Recent experimental studies have observed a surprisingly wide range of strengths in polycrystalline graphene. Previous computational investigations of graphene tilt boundaries have highlighted the role of interfacial topology in determining…

Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…

We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…

We calculate mean square deviations for crystals in one and two dimensions. For the two dimensional lattices, we consider several distinct geometries (i.e. square, triangular, and honeycomb), and we find the same essential phenomena for…

The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…

We investigate the thermodynamic properties and the lattice stability of two-dimensional crystalline membranes, such as graphene and related compounds, in the low temperature quantum regime $T\rightarrow0$. A key role is played by the…

Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…