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Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
After the sunset, under calm and clear sky conditions, aerosol laden surface air-layer, cools radiatively to the upper atmosphere. Predominant effect of the radiative cooling on the vertical temperature profile extends to several hundred…
Recently, Nb superconducting radio frequency cavities vacuum heat treated between 300-400 C for a few hours have exhibited very high quality factors (~5x10^10 at 2.0 K). New secondary ion mass spectrometry measurements of O, N and C show…
Using single crystal neutron and x-ray diffraction, we discovered a charge density wave (CDW) below 320 K, which accounts for the long-sought origin of the heat capacity and resistivity anomalies in UPt2Si2. The modulation wavevector, Qmod,…
Molecular dynamics simulations were performed to study the dependence of migration behaviours of single helium atoms near tungsten surfaces on the surface orientation and temperature. For W{100} and W{110} surfaces, He atoms can quickly…
We meticulously study the individual effects of hydrogen irradiation and annealing on the electronic structure and magnetic properties of nanostructured MoS2 thin films grown through Chemical Vapor Deposition (CVD). The role of…
The analytical solutions of the equations describing impurity diffusion due to migration of nonequilibrium impurity interstitials were obtained for the impurity redistribution during ion implantation at elevated temperatures and for…
The transport characteristics of a disordered MoS$_2$ nanoflake in the insulator regime are studied by electrical and magnetotransport measurements. The layered MoS$_2$ nanoflake is exfoliated from a bulk MoS$_2$ crystal and the conductance…
$^{1}$H spin-lattice nuclear magnetic resonance (NMR) relaxation experiments have been performed for water dispersions of functionalized silica nanoparticles of diameters of 25 and 45 nm. The experiments have been performed in a broad…
In this paper we investigate whether the periodic structures on metal surfaces exposed to single ultrashort laser pulses can appear due to an instability induced by two-temperature heating dynamics. The results of two-temperature model…
Ferroelectric phase transition in the semiconductor Sn2P2S6 single crystal has been studied by means of neutron scattering in the pressure-temperature range adjacent to the anticipated tricritical Lifshitz point (p=0.18GPa, T=296K). The…
The diffusion of molecules on interstellar grain surfaces is one of the most important driving forces for the molecular complexity in the interstellar medium. Due to the lack of laboratory measurements, astrochemical modeling of grain…
The long-time behavior of a reaction-diffusion front between one static (e.g. porous solid) reactant A and one initially separated diffusing reactant B is analyzed for the mean-field reaction-rate density R(\rho_A,\rho_B) =…
Although real surfaces exhibit intricate topologies at the nanoscale, rough surface consideration is often overlooked in nanoscale heat transfer studies. Superimposed sinusoidal functions effectively model the complexity of these surfaces.…
We show that radiative cooling profiles, when described in temperature coordinates, are insensitive to surface temperature $T_s$. We argue this theoretically as well as confirm it in cloud-resolving simulations of radiative convective…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
We consider a stochastically perturbed reaction diffusion equation in a bounded interval, with boundary conditions imposing the two stable phases at the endpoints. We investigate the asymptotic behavior of the front separating the two…
Our knowledge about the physical processes determining the activity of comets were mainly influenced by several extremely successful space missions, the predictions of theoretical models and the results of laboratory experiments. However,…