Related papers: Solute Induced Defect Phase Transformations in Mg …
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 boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…
Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest an unified approach to investigate segregation and its effects on the…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
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…
Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
Grain boundary networks should play a dominant role in determining the mechanical properties of nanocrystalline metals. However, these networks are difficult to characterize and their response to deformation is incompletely understood. In…
In this work the effects of impurity in various insulating phases of the twisted bilayer graphene (TBG) are studied. The well-accepted continuum model\cite{b} is employed and the local density of states (DOS) is calculated. It is found that…
We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with an energetic picture we find that the transition between dry…
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…
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this…
The uniaxial tensile test response of a H decorated $\Sigma$ 5 [100] twist grain boundary (GB) in face-centered-cubic Al has been examined with first principles. The impurity shows a strong tendency to relocate during loading. To capture…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…