Related papers: The nanostructure evolution in Fe-C systems under …
We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate…
Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower…
Raman studies of nanocomposite SiCN thin film by sputtering showed that with an increase of substrate temperature from room temperature to 500oC, a transition from mostly sp2 graphitic phase to sp3 carbon took place which was observed from…
We report an experimental study on the temperature and number evolution of cold cesium atoms diffusively cooled inside a wall-coated glass cell by measuring the absorption profile of the 62S1/2 (F=4)-62P3/2 (F'=5) transition line with a…
Ion-irradiated FeCr alloys are useful for understanding and predicting neutron-damage in the structural steels of future nuclear reactors. Previous studies have largely focused on the structure of irradiation-induced defects, probed by…
Ionization threshold energies of Al$_n$ (n=32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K. The photoion yield curves of cold clusters…
The modelling of molecular excitation and dissociation processes relevant to astrochemistry requires the validation of theories by comparison with data generated from laboratory experimentation. The newly commissioned Ice Chamber for…
We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for low-temperature chemical vapor deposition growth of single walled carbon nanotubes (SWCNTs). By using the size-pressure approximation and ab initio modeling, we prove that…
When a Type Ia supernova (SN Ia) progenitor first ignites carbon in its core, it undergoes ${\sim} \,10^{3}-10^{4} \,$yr of convective burning prior to the onset of thermonuclear runaway. This carbon simmering phase is important for setting…
Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate…
We present numerical simulations of the evolution of a supernova (SN) remnant expanding into a uniform background medium with density $n_H = 1.0$ cm$^{-3}$ and temperature of $10^4$ K. We include a dynamically evolving non-equilibrium…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
The Fe isotope effect (Fe-IE) on the transition temperature T_c and the crystal structure was studied in the Fe chalcogenide superconductor FeSe_1-x by means of magnetization and neutron powder diffraction (NPD). The substitution of natural…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
We study how the substrate temperature influences the structural properties of carbon films deposited by PVD (physical vapor deposition) techniques. We adapted a heating system inside the deposition chamber, with temperatures up to…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
Ti and Cr beryllides are materials of potential importance as neutron multipliers for tritium breeding in nuclear fusion reactors. The n-to-2n transmutation reaction also produces tritium and helium, which form bubbles. Neutron irradiation…
Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a signifcant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect…