Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in
nature, with grain boundaries that separate well-defined crystalline regions that influence …

Grain boundaries (GBs) often control the processing and properties of polycrystalline
materials. Here, potentially transformative research is represented by constructing GB …

Exploring elastocaloric materials with high transformation entropy change (ΔS) is a key
mission for the development of elastocaloric refrigeration technology. Here, we show an …

Materials characterization is indispensable for materials development. In particular,
spectroscopy provides atomic configuration, chemical bonding and vibrational information …

Grain boundary (GB) segregation of Al in ZnO plays an important role in lowering its thermal
conductivity for thermoelectric applications. However, the effect of Al concentration on the …

Microstructure of the materials is essential to design new functional materials, especially
from atomic scale to micron order structures. Many attempts have been carried out to give …

Non-stoichiometric structure localized at the grain boundary, namely, segregations of
impurities, dopants, and vacancies, has an important effect on a broad variety of material …

We studied the energetically-favorable distribution of oxygen vacancies and metal atoms in
perovskite BaCe x Zr 1− x Y 0.15 O 2.925 solid solution structures using a genetic algorithm …

Arguably, the greatest opportunities to capitalize on machine learning advances lie at the
interface between data science and measurement science; algorithms can inform the choice …

Simulating the frictional properties of complex interfaces is computational resource
consuming. In this paper, we propose a density functional theory (DFT) calculation …