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Grain rotation is commonly observed during the evolution of microstructures in polycrystalline materials of different kinds, including metals, ceramics, and colloidal crystals. It is widely accepted that interface migration in these systems is mediated by the motion of line defects with step and dislocation character, i.e., disconnections. We propose a crystallography-respecting continuum model for arbitrarily curved grain boundaries or heterophase interfaces, accounting for the disconnections' role in grain rotation. Numerical simulations demonstrate that changes in grain orientations, as well as interface morphology and internal stress field, are associated with disconnection flow. Our predictions agree with molecular dynamics simulation results for pure capillarity-driven evolution of grain boundaries and are interpreted through an extended Cahn-Taylor model. [ABSTRACT FROM AUTHOR]

Interactions of electronic and vibrational degrees of freedom are essential for understanding excited-states relaxation pathways of molecular systems at interfaces and surfaces. Here, we present the development of interface-specific two-dimensional electronic-vibrational sum frequency generation (2D-EVSFG) spectroscopy for electronic-vibrational couplings for excited states at interfaces and surfaces. We demonstrate this 2D-EVSFG technique by investigating photoexcited interface-active (E)-4-((4-(dihexylamino) phenyl)diazinyl)-1-methylpyridin-1-lum (AP3) molecules at the air-water interface as an example. Our 2D-EVSFG experiments show strong vibronic couplings of interfacial AP3 molecules upon photoexcitation and subsequent relaxation of a locally excited (LE) state. Time-dependent 2DEVSFG experiments indicate that the relaxation of the LE state, S2, is strongly coupled with two high-frequency modes of 1,529.1 and 1,568.1 cm-1. Quantum chemistry calculations further verify that the strong vibronic couplings of the two vibrations promote the transition from the S2 state to the lower excited state S1. We believe that this development of 2D-EVSFG opens up an avenue of understanding excited-state dynamics related to interfaces and surfaces. [ABSTRACT FROM AUTHOR]

The grain-boundary (GB) mobility relates the GB velocity to the driving force. While the GB velocity is normally associated with motion of the GB normal to the GB plane, there is often a tangential motion of one grain with respect to the other across a GB; i.e., the GB velocity is a vector. GB motion can be driven by a jump in chemical potential across a GB or by shear applied parallel to the GB plane; the driving force has three components. Hence, the GB mobility must be a tensor (the off-diagonal components indicate shear coupling). Performing molecular dynamics (MD) simulations on a symmetric-tilt GB in copper, we demonstrate that all six components of the GB mobility tensor are nonzero (the mobility tensor is symmetric, as required by Onsager). We demonstrate that some of these mobility components increase with temperature, while, surprisingly, others decrease. We develop a disconnection dynamics-based statistical model that suggests that GB mobilities follow an Arrhenius relation with respect to temperature T below a critical temperature Tc and decrease as 1=T above it. Tc is related to the operative disconnection mode(s) and its (their) energetics. For any GB, which disconnection modes dominate depends on the nature of the driving force and the mobility component of interest. Finally, we examine the impact of the generalization of the mobility for applications in classical capillarity-driven grain growth. We demonstrate that stress generation during GB migration (shear coupling) necessarily slows grain growth and reduces GB mobility in polycrystals. [ABSTRACT FROM AUTHOR]

Grain boundary (GB) migration in polycrystalline materials necessarily implies the concurrent motion of triple junctions (TJs), the lines along which three GBs meet. Today, we understand that GB migration occurs through the motion of disconnections in the GB plane (line defects with both step and dislocation character). We present evidence from molecular dynamics grain growth simulations and idealized microstructures that demonstrates that TJ motion and GB migration are coupled through disconnection dynamics. Based on these results, we develop a theory of coupled GB/TJ migration and use it to develop a physically based, disconnection mechanism-specific continuum model of microstructure evolution. The continuum approach provides a means of reducing the complexity of the discrete disconnection picture to extract the features of disconnection dynamics that are important for microstructure evolution. We implement this model in a numerical, continuum simulation and demonstrate that it is capable of reproducing the molecular dynamics (MD) simulation results. [ABSTRACT FROM AUTHOR]

The early Cambrian problematica Xianguangia sinica, Chengjiangopenna wangii, and Galeaplumosus abilus from the Chengjiang biota (Yunnan, China) have caused much controversy in the past and their phylogenetic placements remain unresolved. Here we show, based on exceptionally preserved material (85 new specimens plus type material), that specimens previously assigned to these three species are in fact parts of the same organism and propose that C. wangii and G. abilus are junior synonyms of X. sinica. Our reconstruction of the complete animal reveals an extinct body plan that combines the characteristics of the three described species and is distinct from all known fossil and living taxa. This animal resembled a cnidarian polyp in overall morphology and having a gastric cavity partitioned by septum-like structures. However, it possessed an additional body cavity within its holdfast, an anchoring pit on the basal disk, and feather-like tentacles with densely ciliated pinnules arranged in an alternating pattern, indicating that it was a suspension feeder rather than a predatory actiniarian. Phylogenetic analyses using Bayesian inference and maximum parsimony suggest that X. sinica is a stem-group cnidarian. This relationship implies that the last common ancestor of X. sinica and crown cnidarians was probably a benthic, polypoid animal with a partitioned gastric cavity and a single mouth/anus opening. This extinct body plan suggests that feeding strategies of stem cnidarians may have been drastically different from that of their crown relatives, which are almost exclusively predators, and reveals that the morphological disparity of total-group Cnidaria is greater than previously assumed. [ABSTRACT FROM AUTHOR]