Related papers: Optimal configuration of microstructure in ferroel…
Micro-structured materials consisting of an array of microstructures are engineered to provide the specific material properties. This present work investigates the design of cellular materials under the framework of level set, so as to…
The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…
The computational homogenization of elastoplastic polycrystals is a challenging task due to the huge number of grains required, their complicated interactions and due to the complexity of crystal plasticity models per se. Despite a few…
Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of…
The evolution of deformation from plasticity to localization to damage is investigated in ferritic-pearlitic steel through nanometer-resolution microstructure-correlated SEM-DIC (u-DIC) strain mapping, enabled through highly accurate…
A stochastic model for polarization switching in tetragonal ferroelectric ceramics is introduced, which includes sequential 90{\deg}- and parallel 180{\deg}-switching processes and accounts for the dispersion of characteristic switching…
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
While $Hf_{0.5}Zr_{0.5}O_2$ (HZO) thin films hold significant promise for modern nanoelectronic devices, a comprehensive understanding of the interplay between their polycrystalline structure and electrical properties remains elusive. Here,…
Piezoelectric materials have wide sensing and energy transduction applications due to their inherent coupling of mechanical deformation and electric field. Recent discoveries have revealed that asymmetric or heterogeneous microstructures of…
As a consequence of elasticity, mechanical deformations of crystals occur on a length scale comparable to their thickness. This is exemplified by applying a homogeneous electric field to a multi-domain ferroelectric crystal: as one domain…
Electric polarization typically originates from non-centrosymmetric charge distributions in compounds. In elemental crystalline materials, chemical bonds between atoms of the same element favor symmetrically distributed electron charges and…
In this work, all the independent elastic coefficients, piezoelectric coefficients, and internal frictions of a single alpha-quartz crystal are determined using our recently proposed partial-electrode electromechanical impedance…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
We propose a framework for optimization of the chemical composition of multinary compounds with the aid of machine learning. The scheme is based on first-principles calculation using the Korringa-Kohn-Rostoker method and the coherent…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
Metal additive manufacturing (AM) opens the possibility for spatial control of as-fabricated microstructure and properties. However, since the solid state diffusional transformations that drive microstructure outcomes are governed by…
We propose a novel approach to optimize the design of heterogeneous materials, with the goal of enhancing their effective fracture toughness under mode-I loading. The method employs a Gaussian processes-based Bayesian optimization framework…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
The ionic conductivity at the grain boundaries (GBs) in oxide ceramics is typically several orders of magnitude lower than that within the grain interior. This detrimental GB effect is the main bottleneck for designing high-performance…
The piezoelectric face-shear (d36) mode may be the most useful shear mode in piezoelectrics, while currently this mode can only exist in single crystals of specific point groups and cut directions. Theoretically the d36 coefficient vanishes…