The aim of the study is to examine the high-temperature phase transitions in the Nd-Fe-B system (hard magnetic material). The problem is solved by building up a simple mechanical model, which describes a system under deformation. The pressure—degree of deformation—binding energy relation is studied. In this approach the binding energy is substituted by the total energy, and the degree of deformation is related to the deformation of the unit cell (Δa, Δb, Δc). When approaching the point of equilibrium there is a non-zero probability that the system melts. Self-consistent density functional calculations of the electronic structure of the Nd-Fe-B system are carried out in order to determine the dependence of the total energy on the deformation of the unit cell.

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