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On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function…
A combination of micro-Raman spectroscopy and micro-XPS (X-ray photo-electron spectroscopy) mapping on statically deflected p-type silicon cantilevers is used to study the mechanical stress dependence of the Fermi level pinning at an…
Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…
Shape memory alloys that can deform and then spring back to their original shape, have found a wide range of applications in the medical field, from heart valves to stents. As we push the boundaries of technology creating smaller, more…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
Attaining high reversibility of electrodes and electrolyte is essential for the longevity of secondary batteries. Rechargeable zinc-air batteries (RZABs), however, encounter drastic irreversible changes in the zinc anodes and air cathodes…
The growth of the semiconductor and solar industry has been exponential in the last two decades due to the computing and energy demands of the world. Silicon (Si) is one of the main constituents for both sectors and, thus, is used in large…
Several effective methods have been developed recently to demonstrate simultaneous high energy and high power density in Li - carbon fluoride (CF$_x$) batteries. These methods can achieve as high as 1000 Wh/kg energy density at 60-70 kW/kg…
Batteries with silicon-graphite-based anodes, which offer higher energy density and improved charging performance, introduce pronounced voltage hysteresis, making state-of-charge (SoC) estimation particularly challenging. Existing…
We investigate the theoretical nonlinear response, Hessian stability, and possible wrinkling behaviour of a voltage-activated dielectric plate immersed in a tank filled with silicone oil. Fixed rigid electrodes are placed on the top and…
The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered…
Sensors for particle tracking detectors are required to provide a maximum active area in addition to fulfilling performance criteria concerning radiation hardness, charge collection and operating conditions (e.g. leakage current, depletion…
By using molecular dynamics simulations, the research examine how copper and silver nanowires respond to tensile loading in order to clarify their nanoscale deformation mechanisms. The results demonstrate that these two metal nanowires…
Cellular elastomeric metamaterials are interesting for various applications, e.g. soft robotics, as they may exhibit multiple microstructural pattern transformations, each with its characteristic mechanical behavior. Numerical literature…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…
Accurately predicting aging of lithium-ion batteries would help to prolong their lifespan, but remains a challenge owing to the complexity and interrelation of different aging mechanisms. As a result, aging prediction often relies on…
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…
It is now possible to create perfect crystal nanowires of many metals. The deformation of such objects requires a good understanding of the processes involved in plasticity at the nanoscale. Isotropic compression of such nanometre scale…
Lithium metal batteries are promising for next-generation high-energy-density batteries, especially when lithium is directly plated on a current collector. However, lithium whiskers can form in the early stages of electroplating. These…