Related papers: Defects in ultrathin copper nanowires
We have performed atomistic simulations for helical multi-shell (HMS) Cu nanowires and nanotubes. Our investigation on HMS Cu nanowires and nanotubes has revealed some physical properties that were not dealt in previous works that…
In order to understand properties of ultrathin copper nanowires, we have simulated several copper nanowires using classical molecular dynamic simulations. As the temperature increases, copper nanowires were transformed into structures of…
To investigate cylindrical ultrathin copper nanowires, we performed atomistic simulations using the steepest descent method. The stable structures of the cylindrical ultrathin copper nanowires were multi-shell packs composed of coaxial…
Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant…
After making a cold weld by pressing two clean metal surfaces together, upon gradually separating the two pieces a metallic nanowire is formed, which progressively thins down to a single atom before contact is lost. In previous experiments…
The recent advances in nanowire (NW) growth technology have made possible the growth of more complex structures such as core-multi-shell (CMS) NWs. We propose the approach for calculation of electron subbands in cylindrical CMS NWs within…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
We present results of a systematic study of failing core-collapse supernovae and the formation of stellar-mass black holes (BHs). Using our open-source general-relativistic 1.5D code GR1D equipped with a three-species neutrino…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
The hadron-quark phase transition in quantum chromodyanmics has been suggested as an alternative explosion mechanism for core-collapse supernovae. We study the impact of three different hadron-quark equations of state (EoS) with first-order…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Structures and electronic properties of rhombohedral [111] and [110] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve…
We study the effect of nanowire shape on mechanical properties and deformation behaviour of Cu nanowires using atomistic simulations. Simulations were carried out on $[100]$ nanowires with different shapes such as triangular, square,…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
Understanding the cavity formation and cavity growth mechanisms in solids has fundamental and applied importance for the correct determination of their exploitation capabilities and mechanical characteristics. In this work, we present the…
Single walled carbon nanotubes of 2 nm diameter and 3 to 13 micro meter length were compressed in Cu bullets and irradiated with positive ions of Cs with energies from 0.2 to 2.0 keV and subjected to successively increasing Cs dose. From…
The manipulation of individual colloidal particles using optical tweezers has allowed vacancies to be created in two-dimensional (2d) colloidal crystals, with unprecedented possibility of real-time monitoring the dynamics of such defects…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…