Related papers: Grain boundary component in W-Ga composites: a way…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
Non-topological defects such as grain boundaries abound in pattern forming systems, arising from local variations of pattern properties such as amplitude, wavelength, orientation, etc. We introduce the idea of treating such non-topological…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
Grain boundaries with dangling bonds (DBGB) in graphene are studied by atomistic Monte Carlo and molecular dynamics simulations in combination with density functional (SIESTA) calculations. The most stable configurations are selected and…
Tailoring microstructures represents a daunting goal in materials science. Here, an innovative proposition is to utilize grain boundary (GB) complexions (a.k.a. interfacial phases) to manipulate microstructural evolution, which is…
Defects ubiquitously exist in crystal materials and usually exhibit a very different nature than the bulk matrix, and hence, their presence can have significant impacts on the properties of devices. Although it is well accepted that the…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…
We model two-dimensional systems of granular aggregates confined between two planes and demonstrate that at a critical grain volume fraction an abrupt rigidity transition occurs. This transition is observed both in static and shear tests.…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
In this chapter we discuss some possible physical pictures that describe the constitution of the inner crust of compact objects. Different relativistic models both with constant couplings and density dependent ones are used. We calculate…
Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…
The twist-grain-boundary (TGB) phases, characterized by a periodic, helical arrangement of blocks made of polar smectic phases, SmAF and SmCF, have been discovered. They have been observed for rod-like molecules with a strong longitudinal…
For its potential as a catalyst, nanoporous gold (NPG) prepared through dealloying of bulk Ag-Au alloys has been extensively investigated. NPG thin films can offer ease of handling, better tunability of the chemistry and microstructure of…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Grain boundaries (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…
A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons…
A simple analytical model of intergranular normal stresses is proposed for a general elastic polycrystalline material with arbitrary shaped and randomly oriented grains under uniform loading. The model provides algebraic expressions for the…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…