3d-electrons contribution to cohesive energy of 3d-metals

Abstract

In this paper a model for 3d-subsystem of transition 3d-metals has been proposed and used for calculation of the cohesive energy dependent on 3d-band filling of particular metal, its bandwidth and effective intra-atomic interaction value. It has been shown that the model enables one to explain the observed peculiarities of cohesive energy effect on the atomic number. The nature of two parabolic dependencies of cohesive energy on 3d-band filling has been clarified. The calculated values of cohesive energy are close to those experimentally obtained for Sc-Ti-V-Cr-Mn-Fe series.

Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study

“…At the same time, the calculated cohesive energies of chromium, copper, iron, manganese, molybdenum and nickel are 4.12, 3.58, 5.37, 3.17, 6.52 and 5.01eV/atom, respectively. In the literature, the cohesive energies of chromium, copper, iron, manganese, molybdenum and nickel are 4.02(4.10), 3.49, 5.28(4.28), 2.92, 6.38 and 4.84 eV/ atom, respectively [24,43]. It means that the results of the two are consistent.…”