相关论文: Energetic driving force for preferential binding o…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
Yttrium and its alloys are promising materials for high-tech applications, particularly in aerospace and nuclear reactors. The doping of metallic elements at grain boundaries can significantly influence the stability, strength, and…
The relationship between the threshold energy for a deep sub-barrier fusion hindrance phenomenon and the energy at which the regime of interaction changes (the turning-off of the nuclear forces and friction) in the sub-barrier capture…
Nano-crystallize materials have been known for decades to potentially owe the novel self-healing ability for radiation damage, which has been demonstrated to be especially linked to preferential occupation of interstitials at grain boundary…
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 facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
Memristive switching in polycrystalline materials is widely attributed to the formation and rupture of conducting filaments, believed to be mediated by oxygen-vacancy redistribution. The underlying atomic-scale processes are still unknown,…
Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive-zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in…
Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistent structural materials. However, a proper understanding of the connection between the radiation-induced…
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…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
Many material properties can be traced back to properties of their grain boundaries. Grain boundary energy (GBE), as a result, is a key quantity of interest in the analysis and modeling of microstructure. A standard method for calculating…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
We have analysed the influence of the microstructural features, such as intergranular grain boundary (GB) phases and misalignment of the hard magnetic grains, on the optimization of magnetization reversal processes in order to improve the…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
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 show how to localize and quantify the functional evolutionary constraints on natural proteins. The method compares the perturbations caused by local sequence variants to the energetics of the protein folding process and to the…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…