Magnetoelectric (ME) materials exhibit cross-coupling effects between magnetization and polarization, by which one can manipulate the magnetization (or polarization) with an electric (or magnetic) field. To better understand the responses of ME materials and the coupling mechanisms involved, various simulation methods at different scales, ranging from electronic and atomic scale to the mesoscale, have been developed in the past decades. In this article, we summarize recent progress in modeling and predicting responses of ME materials, and present our perspectives on key issues that require further study, including multiscale simulation methods and approaches dealing with dynamic processes. The simulation methods have the potential to illuminate the dynamic processes in ME materials and device response to external fields and eventually be used for guidance for the data-driven computational design of new ME materials and devices.

Oxygen vacancies have a significant impact on the structure and electrical/magnetic properties of doped manganites. Magnetic La0.5Sr0.5MnO3 (LSMO) films were epitaxial grown on (001) SrTiO3 substrate by pulsed laser deposition. Structural studies from the x-ray diffraction suggest that the as-grown films are fully constrained by the substrate with the thickness ranging from 8 to 40 nm. By examining the valence of Mn by x-ray photoelectron spectroscopy and x-ray absorption spectroscopy, we find the ratio of Mn4+/Mn3+ increases along with the increased film thickness, which implies that the oxygen vacancies concentration induced by tensile strain correspondingly decreases. Therefore, the magnetization of LSMO is depressed with the exchange bias effect arising, and the electrical conductivity decreases significantly. This work builds a bridge between modulation of electric/magnetic properties and epitaxial strain in LSMO films.

Emergent behavior can be achieved in composites by interfacing different materials at the nano- or mesoscales. Integrating different materials on a single platform or forming composite provides a new design paradigm to yield enhanced or novel functionalities that cannot be obtained in individual constituents. Nanocomposites, in particular, have been model systems for enhancing interface effects on physical properties because they provide reduced dimensionality or enlarged interfacial areas. To fabricate technologically relevant multifunctional materials, one needs to understand and control the interactions in different materials by manipulating interfaces at the nano- or mesoscales. This issue of MRS Bulletin focuses on nanocomposites, with an emphasis on approaches to the design and control of the functionalities of composite materials through controlled synthesis and advanced characterization in concert with simulation and modeling.

A pseudo 1-3 type multiferroic composite consisting of Pb(Zr,Ti)O3 (PZT) rod array (with base) and Terfenol-D/Epoxy matrix was prepared by the dice-and-fill technique. Simple series and parallel mixture rules well described the measured dielectric and piezoelectric constants. Large magnetoelectric coefficients were observed in the pseudo 1-3 type composite, e.g., over 300 mV/cmi×Oe below 40 kHz and over 4500 mV/ cm×Oe at resonant frequency. The ME response strongly depends on the magnetostrictive behavior of the matrix and the volume fraction of PZT rods, which gives us two convenient way to modify their magnetoelectric response. For this pseudo 1-3 type multiferroic composite, the remarkable magnetoelectric response and well-developed fabrication technique are advantageous for their practical applications in piezoelectric-magnetoelectric multifunctional devices and large bandwidth magnetic sensors.

Aluminum oxynitride (AlON) is a nitrogen-stabilized defective spinel phase of alumina (y-Al2O3). Its structure has not been well understood so far. Solid-state27 Al magic-angle spinning nuclear magnetic resonance and quantum chemistry calculation are used to characterize y-Al2O3 and AMON ceramics in the present study. The resonance spectra clearly show different units (e.g. [AlN4], [AlO4] and [AlO6]) and vary with composition. The calculation shows that the vacancy located at octahedral site is more stable than that located at the tetrahedral site, and nitrogen atoms preferentially replace oxygen atoms in the tetrahedral site, which is in agreement with the experimental analysis by nuclear magnetic resonance.

B4C ceramics doped with various content of Si (0 to 2.03 at%) are prepared via hot pressing. The composition and microstructure of the ceramics are characterized by means of XRD and EPMA. Their electrical conductivity and Seebeck coefficient of the samples are measured from room temperature up to 1500K. The electrical conductivity increases with temperature, and more rapidly after 1300K; the Seebeck coefficient of the ceramics also increases with temperature and rises to a value of about 320μVK−1. The value of the figure of merit of Si-doped B4C rises to about 4 × 10−4K−1 at 1500K.

Aluminum nitride whiskers were synthesized by nitridation of commercial aluminum powder at 1623K in a nitrogen atmosphere. The starting materials consisted of aluminum and carbon black. The carbon acted as a barrier between aluminum powders during nitridation and was removed by heating in air at 923K. The whiskers were about 0.5-1μm in diameter and 10-20μm in length. The droplets at the whisker tips showed that the whiskers grew via a vapor-liquid-solid mechanism. The morphologies of the whiskers were studied by means of SEM and TEM. The formation of the whiskers depended on the processing conditions.