Microscopic mechanism of phase transition between bcc and hcp structures in zirconium
Sinyakov.R. I.1, Belov M. P.1
1National University of Science and Technology MISiS, Moscow, Russia
Email: sinyakov999@mail.ru
In this work, the atomic mechanism of transformation between the bcc- (β) and hcp- (α) phases of zirconium at low temperatures was studied using ab initio calculation methods. An exact two-parameter method is proposed for describing the Burger transformation mechanism, which takes into account the differences in the values of the equilibrium volumes of the phases, as well as the difference between the values of the degree of tetragonality c/a of real hexagonal crystals and the value of the ideal ratio. Using the proposed method for describing the transformation, a potential energy surface was calculated and the path of the minimum energy of the system during the β-α transition in zirconium was determined. The influence of pressure on the shape of the energy landscape and the path of transformation of the crystal lattice in the range from 0 GPa to 25 GPa was analyzed. It has been demonstrated that the use of single-parameter methods for describing the bcc-hcp transformation of the crystal structure may be incorrect. Keywords: zirconium, phase transitions, atomic transformation mechanism, martensitic transformation, pressure.
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