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Flexible ferroelectrics possess significant potential for wearable electronics and bio-inspired devices, yet their electromechanical coupling mechanisms under dynamic bending remain elusive. This study employs phase-field simulations to…
Predicting the microstructure during selective laser sintering (SLS) is of great interests, which can compliment the current time and cost expensive trial-and-error principle with an efficient computational design tool. However, it still…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
Phase transitions of systems confined in long cylindrical pores (capillary condensation, wetting, crystallization, etc.) are intrinsically not sharply defined but rounded. The finite size of the cross section causes destruction of long…
The role of Li-based batteries in the electrification of society cannot be understated, however their operational lifetime is often limited by the formation of dendrites, i.e. the localised deposition of Li that can cause shorts between the…
Electrode particle cracking is one of the main phenomena driving battery capacity degradation. Recent phase field fracture studies have investigated particle cracking behaviour. However, only the beginning of life has been considered and…
We present a phase-field model for simulating the solid-state dewetting of anisotropic crystalline films on non-planar substrates. This model exploits two order parameters to trace implicitly the crystal free surface and the substrate…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
Using density functional tight-binding method, we studied the elastic properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nano tubes (PNTs) under uniaxial tensile strain. We found that the deformation and…
Formation of phases during the solid state synthesis of the barium-modified NBT solid solutions, with substitutions of zirconium and tin ions for titanium are investigated. The synthesis is a multi-step process which is accompanied by the…
A high reversible capacity is a key feature for any rechargeable battery. In the lithium-ion battery technology, tin-oxide anodes do fulfill this requirement, but a fast loss of capacity hinders a full commercialization. Using…
Uncapped InN nanostructures undergo a deleterious natural aging process at ambient conditions by oxygen incorporation. The phases involved in this process and their localization is mapped by Transmission Electron Microscopy (TEM) related…
We develop a nucleation-based model to explain the formation of the wurtzite (WZ) crystalline phase during the vapor-liquid-solid growth of free-standing nanowires of zinc-blende (ZB) semiconductors. We first show that, in nanowires,…
Liquid-liquid phase separation plays a major role in the formation and maintenance of various membrane-less subcellular structures in the cytoplasm and nucleus of cells. Biological condensates contain enhanced concentrations of proteins and…
It is well known that moderate temperature baking of niobium cavities can improve the surface resistance. Presently, it is believed that the diffusion of oxygen into the bulk, resulting in interstitial defects, is responsible for the…