Related papers: Disruptive Atomic Jumps Induce Grain Boundary Stag…
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…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
In protoplanetary discs, the coagulation of dust grains into large aggregates still remains poorly understood. Grain porosity appears to be a promising solution to allow the grains to survive and form planetesimals. Furthermore, dust…
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to…
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…
A simple analytical model of intergranular normal stresses is proposed for a general elastic polycrystalline material with arbitrary shaped and randomly oriented grains under uniform loading. The model provides algebraic expressions for the…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
Jamming is a geometric phase transition occurring in dense particle systems in the absence of temperature. We use computer simulations to analyse the effect of thermal fluctuations on several signatures of the transition. We show that…
Recent grain growth experiments have revealed that the same type of grain boundary can have very different mobilities depending on its local microstructure. In this work, we use molecular dynamics simulations to quantify uncertainty in the…
The motion of a self-propelled particle is affected by its surroundings, such as boundaries or external fields. In this paper, we investigated the bifurcation of the motion of a camphor grain, as a simple actual self-propelled system,…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
We consider a generic system operating under non-equilibrium conditions. Explicitly, we consider an inertial classical Brownian particle dwelling a periodic structure with a spatially broken reflection symmetry. The particle is coupled to a…
Grain boundary embrittlement occurs when a solute enriches at a grain boundary and lowers its cohesive energy. While grain boundary enrichment is often attributed to equilibrium segregation effects, most models of embrittlement consider…
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal desorption spectrometry (TDS) and ab initio calculations. The…
The planar front of a growing a crystal is often destroyed by instabilities. In the case of growth from a condensed phase, the most frequent ones are diffusion instabilities, which will be but briefly discussed in simple terms in chapter…
A systematic torque from anisotropic radiation can rapidly spin up irregular grains to the point of breakup. We apply the standard theory of rotational disruption from radiative torques to solar system grains, finding that grains with radii…
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…
Granular materials are known to separate by size under a variety of circumstances. Experiments presented here and elucidated by modeling and MD simulation document a new segregation mechanism, namely segregation by friction. The experiments…
We introduce a possible disruption mechanism of dust grains in planet formation by their spinning motion. This mechanism has been discussed as rotational disruption for the interstellar dust grains. We theoretically calculate whether porous…