Sukriti Manna

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate how co-alloying a piezoelectric material (AlN) with different nitrides helps tune both its piezoelectric and mechanical properties simultaneously. Wurtzite AlN-YN alloys display increased piezoelectric response with YN concentration, accompanied by mechanical softening along the crystallographic c direction. Both effects increase the electromechanical coupling coefficients relevant for transducers and actuators. Resonator applications, however, require superior stiffness, thus leading to the need to decouple the increased piezoelectric response from the softened lattice. We show that co-alloying of AlN with YN and BN results in improved elastic properties while retaining some of the piezoelectric enhancements from YN alloying. This finding may lead to new avenues for tu...

Grain boundary driven Plateau-Rayleigh instability in multilayer nanocrystalline thin film: A phase-field study

Thermal stability of nanocrystalline multilayer thin film is of paramount importance as the applications often involve high temperature. Here we report on-the layer instability phenomenon in binary polycrystalline thin film initiating from the grain boundary migrations at higher temperatures using phase-field simulations. Effect of layer thickness, bilayer spacing and the absence of grain boundary are also investigated along with the grain boundary mobility of individual phases on the layer stability. Layer instability in the polycrystalline film is shown to arise from the grain boundary grooving which originates spontaneously from the presence of grain boundaries. Our results show that the growth of the perturbation generated from the differential curvature follows Plateau-Rayleigh instability criterion. Increase in layer thickness, lower bilayer thickness as well as lower grain boundary mobility improve layer stability. Phase-field simulations show similar microstructural evolution as has been observed in our zirconium (Zr)/zirconium nitride (ZrN) system experimentally. Detail analysis performed in this work to understand the mechanisms of layer instability leads us to predict measures which will improve the thermal stability of multilayer nanocrystalline thin film

Enhanced piezoelectric response of AlN via CrN alloying

Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite lattice. Herein, we report density functional theory calculations of structure and properties of the Cr-AlN system for Cr concentrations ranging past the wurtzite-rocksalt transition point. By studying the different contributions to the longitudinal piezoelectric coefficient, we propose that the physical origin of the enhanced piezoelectricity in Cr

Ionic vs. van der Waals layered materials: identification and comparison of elastic anisotropy

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Zener pinning through coherent precipitate: A phase-field study

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Enhanced Piezoelectric Response of AlN via CrN Alloying

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Pressure-induced phase transformation in β-eucryptite: An X-ray diffraction and density functional theory study

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Thermal regimes of Li-ion conductivity in β-eucryptite

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Large Piezoelectric Response of van der Waals Layered Solids

of the wurtzite structure upon substitution of Al with the larger Cr ions. Among a set of wurtzite-structured materials, we have found that Cr-AlN has the most sensitive piezoelectric coefficient with respect to alloying concentration. Based on these results, we propose that Cr-AlN is a viable piezoelectric material whose properties can be tuned via Cr composition; we support this proposal by combinatorial synthesis experiments, which show that Cr can be incorporated in the AlN lattice up to 30\% before a detectable transition to rocksalt occurs. At this Cr content, the piezoelectric modulus

Large bulk piezolectric response of Van der Waals bonded quasi-2D solids

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