Related papers: Effect of shape on mechanical properties and defor…
Molecular dynamics simulations have been performed to understand the variations in deformation mechanisms of Cu nanowires as a function of orientation and loading mode (tension or compression). Cu nanowires of different crystallographic…
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…
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…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…
Molecular dynamics simulations performed on <110> Cu nanopillars revealed significant difference in deformation behavior of nanopillars with and without twin boundary. The plastic deformation in single crystal Cu nanopillar without twin…
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…
A systematic micromagnetic study of the morphological characteristic effects over the magnetic static properties of Co-based complex shaped nanowires is presented. The relevance of each characteristic size (i.e. length L, diameter d, and…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
The evolution of the structure and conductance of an Al nanowire subject to a tensile stress has been studied by first-principles total-energy simulations. Our calculations show the correlation between discontinuous changes in the force…
Molecular dynamics simulations revealed significant difference in deformation behaviour of $<$100$>$ BCC Fe nanowires with and without twist boundary. The plastic deformation in perfect $<$100$>$ BCC Fe nanowire was dominated by twinning…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
Nanowires play a pivotal role across a spectrum of disciplines such as nanoelectromechanical systems, nanoelectronics, and energy applications. As nanowires continue to diminish in dimensions, their mechanical characteristics are…
We report ab initio investigations of hexagon-shaped, [111]/[0001] oriented III-V semiconductor nanowires with varying crystal structure, surface passivation, surface orientation, and diameter. Their stability is dominated by the free…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
Deformation properties of multi-wall gold nanowires under compressive loading are studied. Nanowires are simulated using a realistic many-body potential. Simulations start from cylindrical fcc(111) structures at T=0 K. After annealing…
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…
We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire…
We have simulated the tensile testing of cylindrical multi-shell Cu nanowire. Elongated cylindrical multi-shell Cu nanowire was transformed into a pentagonal structure. Pentagonal nanowires are composed of a central atomic strand and…
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…