Abstract

A semi-empirical model is proposed for calculating the characteristics of interatomic forces for virtualFeB, FeC, andFeN compounds on the basis of their electronic structure as functions of the positions of interstitial atoms. On the example of these compounds the universal character of the dependence of the bulk modulus of elasticity on the electronic density in the interspherical space found previously derived earlier in the literature for pure base and transition metals has been demonstrated. It has been found that the arrangements ofB, C, andN atoms in the octahedral interstices are energetically more favorable in comparison with their arrangements in the tetrahedral interstices. The influence of individual properties of the interstitial elements on the calculated quantities is analyzed.

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