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Cohesive laws are stress-strain curves used in finite element calculations to describe the debonding of interfaces such as grain boundaries. It would be convenient to describe grain boundary cohesive laws as a function of the parameters…
Grain boundaries play a critical role in applications of superconducting Nb$_3$Sn: in dc applications, grain boundaries preserve the material's inherently high critical current density by pinning flux, while in ac applications grain…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
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…
Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high…
A novel continuum theory of incoherent interfaces with triple junctions is applied to study three-dimensional coupled grain boundary (GB) motion in polycrystalline materials. The kinetic relations for grain dynamics, relative sliding and…
Recent progress in large-area synthesis of monolayer molybdenum disulfide, a new two-dimensional direct-bandgap semiconductor, is paving the way for applications in atomically thin electronics. Little is known, however, about the…
We have characterized the structure of 176 different single-layer graphene grain boundaries using $>$1000 experimental HRTEM images using a semi-automated structure processing routine. We introduce a new algorithm for generating grain…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
This study proposes a new analytical model for grain boundary pinning by second phase particles in two-dimensional polycrystals. This approach not only considers how particles impede grain growth, but also elucidates their role in…
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…
The representation theory of de Sitter space admits partially massless (PM) particles, but whether such particles can participate in consistent interacting theories remains unclear. We investigate the consistency of theories containing PM…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
In order to control the grain structure of multi-crystalline (mc) silicon during directional solidification, the development process of grain boundaries (GBs) with respect to the temperature gradient should be understood. A phase-field…
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…