Conventional grain growth is rate-limited by the mobility of grain boundary. To describe similar phenomena limited by the mobility of other grain junctions, we have developed a general theory allowing for size-dependent mobility and its statistical variance. We obtained analytic solutions for the steady-state size distribution and the growth exponent, defined as (grain size)n ~ time, down to n=1, which arises when the mobility of three-grain lines is rate-limiting. When the mobility of four-grain junctions is rate-limiting, exponential growth and a bifurcating size distribution result. These solutions manifest a general trend: The size distribution narrows with increasing n. Yet experimentally the opposite trend has been observed recently, which can only be reproduced in simulation if the mobility distribution is made at lease bimodal, with one mode being immobile or nearly immobile. The latter can be realized in slow grain growth below the temperature of mobility transition.
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 reduced mobility of curved grain boundaries for different types of boundary conditions and over a range of initial velocity seeds. We consider cylindrical island grains in Ni with a [001] tilt axis as a model system. Unexpectedly, we find large variation in the reduced mobility of curved grain boundaries depending on both the imposed constraints and the init…
Faceted grain boundaries, where grain boundary area is increased in the name of producing low-energy segments, can exhibit new and unexpected migration trends. For example, several faceted $Σ$3 boundaries have demonstrated anti-thermal and thermally damped mobility. $Σ$11 <110> tilt boundaries represent another promising but relatively unexplored set of interfaces, with a (113) low-energy plane that can lead to faceting. In this study, molecular dynamics simulations are used to study grain boundary migration of an asymmetric $Σ$11 <110> grain boundary in two face centered cubic metals. Mobilit…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown that the temperature-dependence of the GB mobility is much more varied than is commonly thought. GB mobility may increase, decrease, remain constant or show multiple peaks with increasing temperature. We propose a mechanistic model for GB migration, based on the formation and migration of line defects (disconnection) within the GB. We implement this model in a …
Grain boundary (GB) mobility has been conventionally computed as a single value; however, a recent study has suggested that GB mobility should be expressed as a tensor. In this work, by using atomistic simulations, the concept of GB mobility being applied to the shear direction was re-examined and it is found that it follows the same physical rule as the conventionally defined GB mobility based on the normal direction. The interface random walk method was then used to compute the intrinsic GB mobility tensor at the zero-driving force limit. In order to compute the off-diagonal elements of the …
Stagnation of grain growth is often attributed to impurity segregation. Yttria-stabilized cubic zirconia does not evidence any segregation-induced slowdown, as its grain growth obeys the parabolic law when the grain size increases by more than one order of magnitude. However, lowering the temperature below 1300 oC triggers an abrupt slowdown, constraining the average grains to grow by less than 0.5 $μ$m in 1000 h despite a relatively large driving force imparted in the fine grains of ~0.5 $μ$m. Yet isolated pockets of abnormally large grains, along with pockets of abnormally small grains, emer…
We report field-effect transistors (FETs) with single-crystal molybdenum disulfide (MoS2) channels synthesized by chemical vapor deposition (CVD). For a bilayer MoS2 FET, the mobility is ~17 cm2V-1s-1 and the on/off current ratio is ~108, which are much higher than those of FETs based on CVD polycrystalline MoS2 films. By avoiding the detrimental effects of the grain boundaries and the contamination introduced by the transfer process, the quality of the CVD MoS2 atomic layers deposited directly on SiO2 is comparable to the best exfoliated MoS2 flakes. It shows that CVD is a viable method to sy…
Grain boundary (GB) kinetics is important for many applications in 2d materials and metal thin films. To study how the substrate shape affects GB mobility and kinetics, we develop a kinetic Monte Carlo (kMC) simulation method and an analytical model for GBs on the curved substrate by combining disconnection theory and by Foppl von Karman equations. Using sinusoidal MoS2 as an example, we can increase its GB mobility more than 50 times by changing substrate shape amplitudes and periods. We find that amplitude change GB mobility exponentially while wave vector change GB mobility linearly. The si…
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 machine learning applications: 1) the ASR representation, based on averaged local environment descriptors; and 2) the LER descriptor, based on fractions of globally unique local environments within the entire GB system. We present a detailed tutorial on how to construct these two representations to learn energy, mobility and shear coupling. Additionally, we …
We explore the effects of surface tension and mobility models in simulations of grain growth using threshold dynamics algorithms that allow performing large scale simulations, while naturally capturing the Herring angle condition at junctions and automatically handling topological transitions. The results indicate that in two dimensions, the different surface tension / mobility models considered do not play a significant role in the stationary grain size distribution. However, in three dimensions, there is a substantial difference between the distributions obtained from the same three models, …
Faceted grain boundaries exhibit unusual segregation and migration tendencies. To gain a deeper understanding of how solute atoms interact with faceted interfacial structures during migration, this study probes the migration behavior of a faceted $Σ$11 boundary in Cu doped with Ag atoms. The solutes are found to segregate to the facet with more free volume and strongly reduce boundary velocity in one migration direction, but not the other, due to the presence of a directionally-dependent motion mechanism that can escape solute pinning and therefore speed up migration. Hence, a new mechanism of…
We present a case study of the complex temperature dependence of grain boundary mobility. The same general incoherent twin boundary in different FCC metals is found to display antithermal, thermal, and mixed mobility during molecular dynamics synthetic driving force simulations. A recently developed energy metric known as the generalized interfacial fault energy (GIFE) surface is used to show that twin boundaries moving in an antithermal manner have a lower energetic barrier to motion than twin boundaries moving in a thermally activated manner. Predicting the temperature dependence of grain bo…
Two finite element level-set (FE-LS) formulations are compared for the modeling of grain growth of 316L stainless steel in terms of grain size, mean values and histograms. Two kinds of microstructures are considered, some are generated statistically from EBSD maps and the others are generated by immersion of EBSD data in the FE formulation. Grain boundary (GB) mobility is heterogeneously defined as a function of the GB disorientation. On the other hand, GB energy is considered as heterogeneous or anisotropic, respectively defined as a function of the disorientation and both the GB misorientati…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion. Atomistic computer simulations offer a means of gaining insights into the segregation-diffusion relationship by computing the GB diffusion coefficients of the alloy components as a function of their segregated amounts. In such simulations, thermodynamically equilibrium GB segregation is prepared by a semi-grand canonical Monte Carlo method, followed by calculat…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and junctions have been derived within the framework of Gibbs thermodynamics. These are solved numerically to investigate the shrinkage of the embedded grain while emphasizing the role of coupled motion as well as junction mobility in the shape evolution.
Experiments, theory and atomistic simulations show that finite triple junction mobility results in non-equilibrium triple junction angles in evolving polycrystalline systems. These angles have been predicted and verified for cases where grain boundary migration is steady-state. Yet, steady-state never occurs during the evolution of polycrystalline microstructures as a result of changing grain size and topological events (e.g., grain face/edge switching - "$T_1$" process, or grain disappearance "$T_2$" or "$T_3$" processes). We examine the non-steady evolution of the triple junction angle in th…
Four different finite element level-set (FE-LS) formulations are compared for the modeling of grain growth in the context of polycrystalline structures and, moreover, two of them are presented for the first time using anisotropic grain boundary (GB) energy and mobility. Mean values and distributions are compared using the four formulations. First, we present the strong and weak formulations for the different models and the crystallographic parameters used at the mesoscopic scale. Second, some Grim Reaper analytical cases are presented and compared with the simulation results, here the evolutio…
We have produced solution-processed thin films of 6,13-bis(triisopropyl-silylethynyl) pentacene with grain sizes from a few micrometers up to millimeter scale by lateral crystallization from a rectangular stylus. Grains are oriented along the crystallization direction, and the grain size transverse to the crystallization direction depends inversely on the writing speed, hence forming a regular array of oriented grain boundaries with controllable spacing. We utilize these controllable arrays to systematically study the role of large-angle grain boundaries in carrier transport and charge trappin…
The energetically driven Ehrlich-Schwoebel (ES) barrier had been generally accepted as the primary cause of the growth instability in the form of quasi-regular mound-like structures observed on the surface of thin film grown via molecular beam epitaxy (MBE) technique. Recently the second mechanism of mound formation was proposed in terms of a topologically induced flux of particles originating from the line tension of the step edges which form the contour lines around a mound. Through large-scale simulations of MBE growth on a variety of crystalline lattice planes using limited mobility, solid…
Grain rotation and grain boundary (GB) sliding are two important mechanisms for grain coarsening and plastic deformation in nanocrystalline materials. They are in general coupled with GB migration and the resulting dynamics, driven by capillary and external stress, is significantly affected by the presence of junctions. Our aim is to develop and apply a novel continuum theory of incoherent interfaces with junctions to derive the kinetic relations for the coupled motion in a tricrystalline arrangement. The considered tricrystal consists of a columnar grain embedded at the center of a non-planar…
During grain growth in multiphase system, a convincing understanding on how the evolution kinetics of an individual phase-grains relates to the growth rate of entire microstructure is yet to be achieved. Therefore, in this work, comfortably comprehensible statistical tools are employed to realise the influence of the evolving phase-grains on the overall grain-growth kinetics of multiphase systems, both duplex and triplex, with varying phase-fractions. A dataset capable of rendering statistically significant, and accessible, information is built by modelling, and analysing, grain growth in twen…
