Related papers: Diffusion of Be in gallium nitride: Experiment and…
Germanium telluride (GeTe), a phase-change material, is known to exhibit four different structural phases: three at room temperature (one amorphous and two crystalline, $\alpha$ and $\gamma$) and one at high temperature (crystalline…
Silicon (Si) is the primary donor dopant in gallium nitride (GaN), introduced through epitaxial growth or ion implantation. However, precise control over Si diffusion remains a critical challenge for high-performance device applications.…
The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The…
Germanium-Tin (GeSn) alloys have emerged as a promising material for future optoelectronics, energy harvesting and nanoelectronics owing to their direct bandgap and compatibility with existing Si-based electronics. Yet, their metastability…
The galling mechanism of Tristelle 5183, an Fe-based hardfacing alloy, was investigated at elevated temperature. The test was performed using a bespoke galling rig. Adhesive transfer and galling were found to occur, as a result of shear at…
Molecular dynamics simulation of Al/Ni multilayered foils reveals a range of different reaction pathways depending on the temperature of the reaction. At the highest temperatures Fickian interdiffusion dominates the intermixing process. At…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and cadmium telluride (CdTe) crystals. In particular, we study…
The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…
The plastic response of beryllium was investigated during loading by laser-induced shock waves, using surface velocimetry and in-situ x-ray diffraction. Results from loading by thermal x-rays (hohlraum) were consistent with more extensive…
We report the XRD and Raman scattering measurements in combination with DFT calculations that reveal the formation of beryllium polyhydride Be4H8(H2)2 by laser heating Be/H2 mixture to above 1700 K at pressures between 5 GPa and 8 GPa. The…
Diffusive transport properties of a quantum Brownian particle moving in a tilted spatially periodic potential and strongly interacting with a thermostat are explored. Apart from the average stationary velocity, we foremost investigate the…
Results of a first-principles study of the Li impurity in GaN are presented. We find Li is a channel interstitial, with an onset for diffusion at T$\sim$ 600 K. Above this temperature, Li can transform to a Ga-substitutional acceptor by…
Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
Beryllium nitride thin films were grown on silicon substrates by laser ablating a beryllium foil in molecular nitrogen ambient. The composition and chemical state were determined with Auger (AES), X-Ray photoelectron (XPS) and energy loss…
Diffusion, transport of mass in response to concentration and thermal energy gradient, is an important transport property, vital in material science and life science. In the present work classical molecular dynamics study of diffusion of…
Tracer diffusion experiments and metadynamics (MtD) simulations were used to study the diffusion of Ba cations in the cubic phase of the perovskite oxide BaTiO$_3$. $^{130}$BaTiO$_3$ thin films were used as diffusion sources to introduce…
There exists much uncertainty surrounding interstellar grain-surface chemistry. One of the major reaction mechanisms is grain-surface diffusion for which the the binding energy parameter for each species needs to be known. However, these…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…