Calculation of atomic displacement threshold energies near extended boundary between HCP Zr and BCC Nb by molecular dynamics method

This paper is devoted to atomistic level simulation of extended boundary between hcp Zr and bcc Nb and evaluation of average atomic displacement threshold energy in vicinity of interface by molecular dynamics method. N-body interatomic potentials are prepared for Zr-Nb system. At that the potentials for pure Zr and Nb are taken from literature. Threshold displacement energies are calculated for single-component Zr and Nb as well as for Nb and Zr substitution atoms in Zr and Nb matrix respectively. The model of extended boundary between hcp Zr and bcc Nb is suggested. The interface region of considered boundary comprises 6 atomic layers of Zr and 2 atomic layers of Nb. The Nb part of this region has structure closed to bcc. The structure of Zr part is notably distorted. The assessments of average threshold displacement energies are obtained for atoms in interface region.