This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in α-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with density functional theory (DFT), embedded atom method (EAM), modified EAM (MEAM). The by ANN are excellent agreement those of DFT (5% average), while MEAM significantly differ from (about 27% ...

Uniform finite facets are frequently observed at grain boundaries (GBs) and are usually attributed to equilibrium stabilization by GB stress. We report calculations for an aluminum twin GB using density functional theory, the embedded-atom method, and continuum elasticity theory. These methods show that GB stress is much too small to stabilize finite facets, suggesting that the usual explanatio...

A perturbation theory is developed to calculate solid-liquid interfacial free energies, including anisotropy. The method is applied to systems with inverse-power and Lennard-Jones pair potentials as well as to metal systems with embedded-atom model potentials. The results are in reasonable agreement with the corresponding ones obtained from molecular dynamics simulations.

Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is obtained; it agrees quite well with estimates based on experimental results. Small three-dimensional clusters tend to have the shape of a pyramid, whose sides are ...

Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clusters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regio...

We present molecular dynamics simulations of shock-induced plasticity and spall damage in single crystal Ta described by a recently developed embedded-atom-method (EAM) potential and a volumedependent qEAM potential. We use impact or Hugoniotstat simulations to investigate the Hugoniots, deformation and spallation. Both EAM and qEAM are accurate in predicting, e.g., the Hugoniots and surfaces. ...

The aim of this study is to identify the best available inter-atomic potentials for molecular dynamics (MD) calculation of solidification of iron and then to use the best potential to calculate thermodynamic properties such as equilibrium melting temperature, enthalpy, heat capacity and solid-liquid interfacial free energy. Our study reveals that embedded atom method (EAM) potential developed b...

The Yu-Shiba-Rusinov (YSR) state appears as a bound of quasiparticle at magnetic atom embedded in superconductor. We discuss why the YSR has energy below superconducting gap and pair potential changes sign atom. Although superconductor been considered breaker since 1960s, we propose an alternative physical picture to explain these reasons. analytical expression Green's function indicates that c...

A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu–Ag EAM potential and first modify the Cu–Ag pair potential to match the FCC/HCP site energy diffe...

We use molecular statics simulations with the embedded atom method potential to delineate yielding (material instability) and buckling (structural instability) in gold nanowires deformed axially in compression. It is found that both local (stacking faults) and global instabilities occur when the gold nanowire yields but only global instabilities occur when the nanowire buckles. Furthermore stro...