Related papers: Direct Visualization of Localized Vibrations at Co…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
Atomistic simulations were utilized to obtain microscopic information of the elongation process in graphene sheets consisting of various embedded symmetric tilt grain boundaries (GBs). In contrast to pristine graphene, these GBs fractured…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…
Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study…
The present work investigates the role of grain boundary (GB) on the sources of size effects. Up to now, several studies have been conducted to address the role of GBs in size effects from the atomistic point of view. However, a study which…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…
Recent advances in the numerical representation of materials opened the way for successful machine learning of grain boundary (GB) energies and the classification of GB mobility and shear coupling. Two representations were needed for these…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
The initiation of intergranular corrosion at various types of grain boundaries (GBs) was studied at the nanometer scale on microcrystalline copper in 1 mM HCl aqueous solution. In situ Electrochemical Scanning Tunneling Microscopy (ECSTM)…
The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…
Shear coupling implies that all grain boundary (GB) migration necessarily creates mechanical stresses/strains and is a key component to the evolution of all polycrystalline microstructures. We present MD simulation data and theoretical…
Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
Chromium depletion at grain boundaries (GBs) due to selective attack is a critical issue in the molten salt corrosion of NiCr alloys. Despite the importance of GBs in this process from numerous experimental studies, most theoretical work…
Previous studies demonstrate that grain-boundary sliding could accelerate creep rate and give rise to large internal stresses that can lead to damage development, e.g. formation of wedge cracks. The present study provides more insight into…