Thin film polycrystalline photovoltaics are a mature, commercially-relevant technology. However, basic questions persist about the role of grain boundaries in the performance of these materials, and the extent to which these defects may limit further progress. In this work, we first extend previous analysis of columnar grain boundaries to develop a model of the recombination current of "tilted" grain boundaries. We then consider systems with multiple, intersecting grain boundaries and numerically determine the parameter space for which our analytical model accurately describes the recombination current. We find that for material parameters relevant for thin film photovoltaics, our model can be applied to compute the open-circuit voltage of materials with networks of inhomogeneous grain boundaries. This model bridges the gap between the distribution of grain boundary properties observed with nanoscale characterization and their influence on the macroscale device open-circuit voltage.
Recently we found that when conventional bulk polycrystalline piezoceramics discs (~ 10 mm diameter) are thinned down to thickness ~ 200 microns or below, the measured unipolar electrostrain (UES) values increased phenomenally (arXiv:2208.07134). Here we demonstrate that this anomalous phenomenon correlates strongly with the decrease in the degree of mutual mechanical clamping between the grains which in turn enables enhanced switching of the ferroelastic domains.
Understanding Specimen- and Grain-Size Effects on Nanoscale Plastic Deformation Mechanisms and Mechanical Properties of Polycrystalline Yttria-Stabilized Tetragonal Zirconia Nanopillars
In this work we computationally study the effect of microstructure on saturation magnetostriction of Terfenol-D (Tb$_{0.27}$Dy$_{0.73}$Fe$_{2}$) by means of Finite Element Method. The model is based on the equilibrium magnetoelastic strain tensor at magnetic saturation, and shows that the crystal orientation might play a more significant role on saturation magnetostriction than the morphology of the grains. We also calculate the dependence of saturation magnetostriction on the dispersion angle of the distribution of grains in the oriented growth crystal directions $<011>$ and $<111>$, finding …
Faces-classes of grains, often referred to as topological features, largely dictate the evolution of polycrystalline microstructures during grain growth. Realising these topological features is generally an arduous task, often demanding sophisticated techniques. In the present work, a distinct machine-learning algorithm is extended for the first time to comprehend the topological distribution of the grains constituting a polycrystalline continuum. This regression-based object-detection approach, besides significantly reducing human-efforts and ensuring computational efficiency, predicts the fa…
The magnetic characteristics of polycrystalline exchange-biased antiferromagnet/ferromagnet-bilayers are determined by a complex interplay of parameters, describing structural and magnetic properties of the material system, including in particular the grain volume distribution of the antiferromagnet. An ideal characterization of such systems would be a non-destructive determination of the relevant parameters for each individual grain. This is in most cases not feasible, since typical characterization methods do average over larger areas. Here, we show that it is however possible to determine a…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on bicrystal geometries. In this work, we investigate interfacial segregation and subsequent complexion transitions in polycrystalline Cu-Zr alloys using hybrid Monte Carlo/molecular dynamics simulations. No significant change in the grain size or structure is observed upon Zr dopant addition to a pure Cu polycrystal at moderate temperature, where grain boundary se…
Particle pinning during grain growth -- A new analytical model for predicting the mean limiting grain size but also grain size heterogeneity in a 2D polycrystalline context
A phenomenological model for magnetoresistance in granular polycrystalline colossal magnetoresistive materials: the role of spin polarised tunnelling at the grain boundaries
已经观察到，在磁致电阻（CMR）材料的块状和多晶薄膜中，与单晶或低于铁磁转变温度Tc的单晶膜相比，磁阻遵循不同的行为。在本文中，我们发展了一个唯象模型来解释磁场依赖的电阻在颗粒CMR材料考虑到自旋极化隧道在晶界。该模型已被拟合到两个系统，即La 0.55 Ho 0.15 Sr 0.3 MnO 3和La 1.8 Y 0.5 Ca 0.7 Mn 2 O 7。从拟合的结果中，我们已经分离出，在La 0.55Ho 0.15Sr 0.3MnO 3，来自自旋极化隧道在晶界的磁电阻的晶粒间的贡献的内在贡献。结果表明，La_（0.55）Ho_（0.15）Sr_（0.3）MnO_3的本征磁电阻效应随温度的变化符合双交换模型的预测.
Influences of Granular Constraints and Surface Effects on the Heterogeneity of Elastic, Superelastic, and Plastic Responses of Polycrystalline Shape Memory Alloys
Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically determining macroscopic material properties. Here, we develop a graph neural network (GNN) model for obtaining an embedding of polycrystalline microstructure which incorporates not only the physical features of individual grains but also their interactions. The embedding is then linked to the target property using a feed-forward neural network. Using the magne…
Towards the Distribution of a Class of Polycrystalline Materials with an Equilibrium Defect Structure by Grain Diameters: Temperature Behavior of the Yield Strength
Unraveling impacts of polycrystalline microstructures on ionic conductivity of ceramic electrolytes by computational homogenization and machine learning
A vector order parameter phase field model derived from a grand potential functional is presented as a new approach for modeling polycrystalline solidification of alloys. In this approach, the grand potential density is designed to contain a discrete set of finite wells, a feature that naturally allows for the growth and controlled interaction of multiple grains using a single vector field. We verify that dendritic solidification in binary alloys follows the well-established quantitative behavior in the thin interface limit. In addition, it is shown that grain boundary energy and solute back-d…
Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline $α$-Fe
Montanuniversität Leoben（维也纳矿业大学）；Christian Doppler Laboratory for Knowledge-based Design of Advanced Steels, Department of Materials Science, Montanuniversität Leoben（维也纳矿业大学材料科学系先进钢知识基础设计克里斯蒂安·道普勒实验室）
