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Ila, D.

Publications and source records attributed to Ila, D..

20 records · Page 2

Application of the embedded atom method to Pb and Be

We have derived the embedding energy functional and two-body potential of the embedded atom method using decreasing exponentials for both the electron density and the two body potential. The embedding function was obtained from the equation of state given by Rose et al. (1984). Because of the form of the embedding function, the equilibrium lattice constant, cohesive energy, and bulk modulus are automatically satisfied. The two parameters phi(e) and gamma of the two-body potential were determined by fitting to shear modulus and the single vacancy formation energy. Contributions of up to the third nearest neighbors were included in the evaluation of the charge density rho and the two-body potential phi. The stability and anisotropy of each structure were estimated and compared with the available experimental data.

Karimi, M.↗

Interaction of H2 with simple metal surfaces - A model based on the anisotropic effective medium theory

Calculations are presented for the interaction of H2 with surfaces of Cu, Ag, Au and Al. The repulsive part of the potential is evaluated using the results of anisotropic effective medium theory (AEMT) while the attractive part is calculated from anisotropic damped dipole-dipole and damped dipole-quadrupole interactions. The model does not have any fitting parameters and its predictions are in excellent agreement with the available experimental data. The anisotropy of H2 is included in the model but our results show that this effect is very small.

Karimi, M.↗