Related papers: Interdiffusion of Ni-Al multilayers: a continuum a…
Diffusion mediated interaction in metal-substrate assembly during high temperature annealing leads to possible formation of new composite materials. Here, sputtered grown Ti films on Si3N4/Si substrate has been reported to produce titanium…
We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO2. We consider NO, NH, N2 and atomic N in different charge states as the nitriding species in alpha-quartz.…
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles…
We investigate the interlayer coupling between two thin ferromagnetic (F) films mediated by an antiferromagnetic (AF) spacer in F*/AF/F trilayers and show how it transitions between different regimes on changing the AF thickness. Employing…
The ion-sputtering induced transient enhanced intermixing has been studied by molecular dynamics (MD) simulations in Pt/Ti and its anomalous nature has been explained as a superdiffusive transient enhanced interdiffusion. We find ballistic…
Crystallization represents a fundamental process engendering solidification of a material and determines its microstructure. Driven by complex phenomena at the atomic scale, its understanding for alloys still remains elusive. The present…
The recently discovered coexistence of multifragmentation and residue production for the same total transverse energy of light charged particles can be well reproduced in numerical simulations of the heavy ion reactions. A detailed analysis…
We study theoretically situations where competition arises between an interdiffusion process and a cross-linking chemical reaction at interfaces between pieces of the same polymer material. An example of such a situation is observable in…
Collinear antiferromagnets (AFs) support two degenerate magnon excitations carrying opposite spin polarizations, by which magnons can function as electrons in various spin-related phenomena. In an insulating ferromagnet(F)/AF/F trilayer, we…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
When two 2D electron gas layers, each at Landau level filling factor $\nu=1/2$, are close together a condensate of interlayer excitons emerges at low temperature. Although the excitonic phase is qualitatively well understood, the incoherent…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
We study the BCS superfluid transition in a single-component fermionic gas of dipolar particles loaded in a tight bilayer trap, with the electric dipole moments polarized perpendicular to the layers. Based on the detailed analysis of the…
The investigation of the deformation behaviour of intermetallic phases is mostly limited to high temperatures due to their low ductility at ambient temperature. Therefore, within this study, nanoindentation experiments on the Al$_{2}$Cu…
Chemically ordered B2 FeRh exhibits a remarkable antiferromagnetic-ferromagnetic phase transition that is first order. It thus shows phase coexistence, usually by proceeding though nucleation at random defect sites followed by propagation…
In a thermally bistable medium, cold, dense gas is separated from warm, rareified gas by thin phase transition layers, or fronts, in which heating, radiative cooling, thermal conduction, and convection of material are balanced. We calculate…
A combination of experiments and numerical modeling was used to study the spatial evolution of the ferromagnetic phase transition in a thin film engineered to have a smooth gradient in exchange strength. Mean-field simulations predict, and…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al,…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…