The results of density-functional theory (DFT) calculations of the energy barriers for three lowbarrier relaxation processes in Ag/Ag(100) growth edge-zipping, atom-attraction and downward funneling (DF) are presented and compared with embedded atom method (EAM) calculations. In general, we find good agreement between the DFT values for these processes and the values assumed in recent simulatio...

We present the results of first-principles calculations selected structural and thermodynamic properties a set grain boundaries (GBs) in zirconium, spanning range misorientation angles boundary planes. performed plane-wave density functional theory on low-? — five symmetric tilt GBs (STGBs) three twist GBs; all with axes about [0 0 1] optimised microscopic configurations to gain insight into as...

Corrosion of steel is one of the most important potential dangers and threats in concrete structures. Corrosion of steel embedded in reinforced concrete plays a key role in reducing the strength and durability of reinforced concrete. Several studies have proposed that alternative approaches to enhancing the performance of reinforced concrete and its resistance to corrosion. In this study, the r...

We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the structure of the two energetically lowest isomers of NiN clusters with N up to 150. Finally, various analytical descriptors are introduced that are used in s...

The formation of intermetallic compounds (IMC) at the Al/Fe interface determined mechanical property steel-aluminum welded joint. To understand interfacial microstructure evolution and relate diffusion mechanism atoms cross interface, effect welding parameters on IMC was studied, molecular dynamics method (MD) used to simulate process Al Fe atoms. Four temperatures (950 K, 1000 1050 1100 K) wer...

We demonstrate that, according to a recently suggested Lorentz-force approach to the Casimir effect, the vacuum force on an atom embedded in a material cavity differs substantially from the force on an atom of the cavity medium. The force on an embedded atom is of the familiar (van der Waals and Casimir-Polder) type, however, more strongly modified by the cavity medium than usually considered. ...

This paper presents first results from scanning tunneling microscopy measurements, which show that a close-packed terrace of a metal surface can be far from static, even at temperatures as low as room temperature. We make the motion visible of the atoms in a Cu(001) terrace, by embedding a low density of In atoms in the first Cu layer. The peculiar characteristics of the motion of the In show t...

We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of unsupported tungsten nanoparticles of different sizes are found to decrease as the size of the particles decreases. The melting temperature obtained in the prese...

The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ab initio calculations predict that the basal plane dislocations dissociate into partials split by 16.7 Å (edge) and 6.3 Å (screw), as compar...

In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...