Related papers: Molecular dynamics simulations of surface modifica…
By modifying and extending recent ideas [C. Seoanez et al., Europhys. Lett. 78, 60002 (2007)], a theoretical framework to describe dissipation processes in the surfaces of vibrating micro- and nanoelectromechanical devices, thought to be…
In this work we show using atomistic simulations that the biased diffusion in high electric field gradients creates a mechanism whereby nanotips may start growing from small surface asperities. It has long been known that atoms on a…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
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…
Advanced manufacturing (AM) technologies, such as nanoscale additive manufacturing process, enable the fabrication of nanoscale architected materials which has received great attention due to their prominent properties. However, few studies…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively…
The aim of the present work is to introduce a thermodynamic model to describe the growth of an oxide layer on a metallic substrate. More precisely, this paper offers a study of oxygen dissolution into a solid, and its consequences on the…
One of the possible mechanisms for acoustic emission of growing micro-cracks under conditions of the material machining by com-pressed abrasive has been theoretically studied. Physical ground of this mechanism is the dislocation creep in…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Magnetic gels with embedded micro/nano-sized magnetic particles in crosslinked polymer networks can be actuated by external magnetic fields, with changes in their internal microscopic structures and macroscopic mechanical properties. We…
We describe breakdown in 805 MHz rf accelerator cavities in terms of a number of self consistent mechanisms. We divide the breakdown process into three stages: 1) we model surface failure using molecular dynamics of fracture caused by…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
Molecular dynamics (MD) simulations have been performed to investigate the fatigue deformation behaviour of polycrystalline Cu with grain size of 5.4 nm. The samples were prepared using Voronoi algorithm with random grain orientations.…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…