Related papers: Tunable mechanical and thermal properties of ZnS/C…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
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…
The mechanical properties of Cadmium Selenide (CdSe) nanowire is an emerging issue due to its application in semiconductor and optoelectronics industries. In this paper, we conducted molecular dynamics (MD) simulations to investigate the…
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.…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. The melting temperatures of titanium nanowires show remarkable dependence on…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
By using non-equilibrium molecular dynamics simulations, we demonstrated that thermal conductivity of Germanium nanowires can be reduced more than 25% at room temperature by atomistic coating. There is a critical coating thickness beyond…
Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…
The mechanical properties of Cadmium telluride (CdTe) nanowire have become focus of interest now-a-days due to its promising application in opto-electro-mechanical nanodevices. Inthis study, molecular dynamics simulations have been used to…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
We perform molecular dynamics (MD) simulations to investigate the effect of polar surfaces on the thermal transport in zinc oxide (ZnO) nanowires. We find that the thermal conductivity in nanowires with free polar (0001) surfaces is much…
Achieving uniform and controlled transition metal dichalcogenide (TMD) shell growth on nanowires (NWs) remains a key challenge, limiting the development of high-quality core-shell heterostructures for optoelectronic and photocatalytic…
Engineering the structure of core-shell colloidal semiconductor nanoparticles (CSNPs) is attractive due to the potential to enhance photo-induced charge transfer (PICT) and induce favourable optical and electronic properties. Nonetheless,…
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…
The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding $spd$ model Hamiltonian in the unrestricted Hartree-Hock…
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of InAs nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires…
A cylindrical magnetic nanowire system composed of ferromagnetic core and shell layers has been investigated by using effective field theory with correlations. Both ferromagnetic and antiferromagnetic exchange couplings at the core-shell…
Being inspired by a recent study [V. Dimitriadis et al. Phys. Rev. B \textbf{92}, 064420 (2015)], we study the finite temperature magnetic properties of the spherical nanoparticles with core-shell structure including quenched (i) surface…