Related papers: Experimental and computational diffusion analysis …
The dynamics of spin at finite temperature in the spin-1/2 Heisenberg chain was found to be superdiffusive in numerous recent numerical and experimental studies. Theoretical approaches to this problem have emphasized the role of nonabelian…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
Stabilization of grain structure is important for nanocrystalline alloys, and grain boundary segregation is a common approach to restrict coarsening. Doping can alter grain boundary structure, with high temperature states such as amorphous…
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
We report the broadband timing and spectral properties of the neutron star low-mass X-ray binary Aql X-1 during the 2024 outburst with NICER, NuSTAR, and Swift observatories. We detected six thermonuclear X-ray bursts during the NICER and…
A novel semidiscrete Peierls-Nabarro model is introduced which can be used to study dislocation spreading at more than one slip planes, such as dislocation cross-slip and junctions. The strength of the model, when combined with ab initio…
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.…
Using a high resolution spectrum of the secondary star in the neutron star binary {Cen X-4}, we have derived the stellar parameters and veiling caused by the accretion disk in a consistent way. We have used a $\chi^{2}$ minimization…
The aim of this work is to study the effect of diffusion on the stability of the equilibria in a general two-components reaction-diffusion system with Neumann boundary conditions in the space of continuous functions. As by product, we…
The control over the structural homogeneity is of paramount importance for ternary nitride compounds - the second most important semiconducting material-class after Si, due to its unrivalled applicability in optoelectronics, and high…
Using an ab-initio density functional theory based electronic structure method with a semi-local density approximation, we study thin-film electronic properties of two topological insulators based on ternary compounds of Tl (Thallium) and…
Most of the commercially important alloys are multicomponent, producing multiphase microstructures as a result of processing. When the coexisting phases are elastically coherent, the elastic interactions between these phases play a major…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
Binary stars and their interactions shape the formation of compact binaries, supernovae, and gravitational wave sources. The efficiency of mass transfer - the fraction of mass retained by the accretor during binary interaction - is a…
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…
We report results from the molecular dynamics simulations of a binary colloidal mixture subjected to an external potential barrier along one of the spatial directions at low volume fraction, {\phi} = 0.2. The variations in the asymmetry of…
Transport coefficients associated with the mass flux of a binary mixture of Maxwell molecules under uniform shear flow are exactly determined from the Boltzmann kinetic equation. A normal solution is obtained via a Chapman--Enskog-like…
We report the electrochemical investigation of 5% Al doped MoS$_2$@rGO composite as a high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman spectroscopy and high-resolution transmission electron microscopy…