Related papers: Electrodynamics - molecular dynamics simulations o…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
This thesis is dedicated to the synthesis, characterization and the study of electrical transport through metal nanowires and nanotubes. The metal nanowires(Ni, Cu) and nanotubes(Cu) are synthesised by electrochemical deposition in…
The interplay between superconductivity and magnetism gives rise to many intriguing and exciting phenomena. In this Letter we report about a novel manifestation of this interplay: a temperature induced phase transition between different…
A series of high quality NaFe$_{1-x}$Cu$_x$As single crystals has been grown by a self-flux technique, which were systematically characterized via structural, transport, thermodynamic, and high pressure measurements. Both the structural and…
The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30--900 K) and external…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
The mean field type approach based on the self-consistent consideration of an effective field created by electron transfer is developed for a description of thermodynamics of the Hubbard type models with an infinitely large on-site…
Ultracold collisions between spin-polarized Na atoms and vibrationally excited Na_2 molecules are investigated theoretically, using both an inelastic formalism (neglecting atom exchange channels) and a reactive formalism (including atom…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Entropy effects substantially modify the growth of self-assembled Ge nanostructures on vicinal Si (001) surfaces. As shown by variable temperature scanning tunneling microscopy, this leads to new types of one dimensional nanostructures that…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
We study the nonequilibrium steady state of a mechanical resonator in the quantum regime realized by a suspended carbon nanotube quantum dot contacted by two ferromagnets. Because of the spin-orbit interaction and/or an external magnetic…
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…
Co$_2$C nanoparticles (NPs) are amongst transition metal carbides whose magnetic properties have not been well explored. A recent study by Nirmal Roy et al. [1] showed that a collection of Co$_2$C NPs exhibit an exchange bias (EB) effect…
By developing a two-dimensional (2D) full quantum simulation, the attributes of carbon nanotube field-effect transistors (CNTFETs) in different temperatures have been comprehensively investigated. Simulations have been performed by…
The vacuum state of SU(3) gluodynamics at high temperature is investigated. A consistent approach including the calculation of either the spontaneously generated constant chromomagnetic isotopic $H_{3}$ and hypercharge $H_{8}$ fields or the…
The nanoinstability of single crystal Si nanowire under focused electron beam irradiation was in-situ investigated at room temperature by transmission electron microscopy technique. It was observed that the Si nanowire amorphized…
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may be impacted inside nanoporous carbon electrodes. To this…
In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…