Related papers: Direct Visualization of Localized Vibrations at Co…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Do high-entropy alloys and ceramics have their grain boundary (GB) counterparts? As the concept of high-entropy grain boundaries (HEGBs) was initially proposed in 2016, this article provides the first complete and rigorous discussion of the…
The local structural distortions in polydomain ferroelectric PbTiO3/SrTiO3 superlattices are investigated by means of high spatial and energy resolution electron energy loss spectroscopy combined with high angle annular dark field imaging.…
Grain boundaries (GBs) are ubiquitous in polycrystalline graphene materials obtained by various growth methods. It has been shown previously that considerable electrical transport gap can be opened by grain boundaries. On the other hand,…
Ferroelectric switching governs the functional properties of ferroelectric perovskites. It is widely accepted that this switching depends on domain nucleation and pinning and that these processes can be controlled by the defect structure.…
First-principles calculations were carried out to study the segregation behavior of Mg, and Cu and their effect on the energy and mechanical properties of different Al grain boundaries (GBs). Four symmetrical tilt GBs were selected for…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
Many-body phenomena are ubiquitous in solids, as electrons interact with one another and the many excitations arising from lattice, magnetic, and electronic degrees of freedom. These interactions can subtly influence the electronic…
We propose to incorporate grain boundary (GB) anisotropy in phase-field modeling by extending the standard partial differential equations formulation to include a nonlocal functional of an orientation field. Regardless of the number of…
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
We study the motion of an overdamped particle connected to a thermal heat bath in the presence of an external periodic potential in one dimension. When we coarse-grain, i.e., bin the particle positions using bin sizes that are larger than…
High energy electron beams can now be routinely focused to 1-2 {\AA} and offer the ability to obtain vibrational information from materials using monochromated electron energy-loss spectroscopy (EELS) in a scanning transmission electron…
Precise control and in-depth understanding of the interfaces is crucial for the functionality-oriented material design with desired properties. Herein, via modifying the long-standing bicrystal strategy, we proposed a novel nanowelding…
Scanning transmission electron microscopy (STEM) has advanced rapidly in the last decade thanks to the ability to correct the major aberrations of the probe forming lens. Now atomic-sized beams are routine, even at accelerating voltages as…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
Mesoscale objects with unusual structural features may serve as the analogues of atoms in the design of larger-scale materials with novel optical, electronic or mechanical behaviour. In this paper we investigate the structural features and…
Grain boundary (GB) migration stands as a linchpin process governing microstructural evolution in polycrystalline materials. Over the past decade, the concept of shear coupling, quantified through the shear coupling factor, has transformed…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…