Papers by Keyword: Phonon Spectra

Abstract: Abstract. The negative expansion observed at low temperatures in specific crystallographic directions of complex structures with anisotropic interactions is explained by microscopic analysis within the tight-binding, quasi-harmonic approximation of lattice dynamics. The results agree with measurements on multilayer sandwiches of transition-metal dichalcogenides, high-temperature superconductors and relevant nanostructures including the carbon-based nanotubes.

Abstract: An analytic embedded-atom potentials was developed. It was applied to calculating mono-vacancy formation energy, divacancy binding energy, elastic constants, energy difference of different structures, the surface energy, and the phonon spectra of iron and europium. The formation enthalpies of Fe-Eu binary alloy were also calculated. The calculated physical properties are in agreement with the experiments available or other theoretical results. The formation enthalpies are in good agreement with the results obtained by Miedema’s theory.