n6=m ψ   ζ , = U Bin − U , (1) where the super-scripts Bin and EAM (for Embedded-Atom Method) represent the binary and the multibody contributions respectively and the functions ψ and φ are functions of r ≡ |rn−rm| only. We only present the expressions for Hessian for the mutibody part below. The expressions for the binary part can also be obtained from the expressions below for the special c...

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...

Using a perturbation theory with a hard-sphere reference system we have directly calculated free energies of fluid and solid phases of aluminum with an embedded atom model potential. Unlike other approaches such as thermodynamic integration, we do not require any simulations. Moreover, the free energies of the two different phases are calculated in a single approach, unlike approximations like ...

Using the embedded atom method (EAM), we computed lateral interactions between H atoms on Ni(ll1) and on Pd(100). For H/Ni(lll) the binding-energy difference between the two 3-fold sites is very small. As expected due to the very small separation, at nearest neighbor sites there is an extreme repulsion. The only other non-negligible interactions are repulsions of comparable size (a few mev) bet...

The motion of an edge dislocation is analyzed for temperatures ranging from 10 K to 200 K and for stresses up to 5 GPa. The dislocation velocity versus the applied shear stress curve can be divided into four regimes corresponding to successively higher shear stresses. In the first regime, the applied shear stress is below the Peierls stress and the dislocation velocity is nominally zero. In the...

In this research, the numerical calculation for elastic and nonlinear strains of Fe metal FeC alloy under different pressures has been performed by statistical moment method SMM with Mie–-Lennard–Jones potential (MLJ) Embedded-Jones Atom Method (EAM). The analysis reveals that an enhancement in concentration (cC) from 0 to 5% causes a decrement Young’s modulus (E) at room temperature (T = 300 K...

In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111)...

One way to assess the validity of elasticity is with method atomic simulations. Molecular statics (MS) simulations are performed study interactions between H and edge dislocations in bcc iron using embedded-atom-method potential for a Fe-H system. The nature H-dislocation can be investigated examined. We show that sites strong binding energy found at dislocation core, as well slip plane, sugges...

First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12–Ni3Fe compound has the largest negative formation en...