S. S. Moskalenko, J. A. Melkozerova, A. E. Ieshkin, I. K. Gainullin
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引用次数: 0
Abstract
In the study, surface binding energies for pure Ni and Pd metals were calculated using density functional theory. The values obtained were 5.32 and 4.65 eV, respectively, which represents good accuracy for ab initio calculations. The work also included calculations of surface binding energy for different configurations of NiPd alloys with nickel and palladium concentrations of 66, 50, and 33\(\%\). Calculations were performed for each type of lattice for both Ni and Pd surface binding energies. Several types of lattices were simulated, and it was found that the average surface binding energies for Ni and Pd are: 5.02 and 4.36 eV, respectively in the alloy with a Ni concentration of 50\(\%\); 4.89 and 4.22 eV, respectively in the alloy with a Ni concentration of 66\(\%\); 5.12 and 4.40 eV, respectively in the alloy with a Ni concentration of 33\(\%\).
期刊介绍：
Moscow University Physics Bulletin publishes original papers (reviews, articles, and brief communications) in the following fields of experimental and theoretical physics: theoretical and mathematical physics; physics of nuclei and elementary particles; radiophysics, electronics, acoustics; optics and spectroscopy; laser physics; condensed matter physics; chemical physics, physical kinetics, and plasma physics; biophysics and medical physics; astronomy, astrophysics, and cosmology; physics of the Earth’s, atmosphere, and hydrosphere.
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