A computer simulation of the effect of temperature on the threshold atomic displacement energy in tungsten metal

Abstract

A fully dynamical computer model of a bcc crystal is used to compute the displacement energy (E_D ) spectrum of primary knock-on (PKO) atoms in Tungsten. E_D is found to be quite directionally dependent and, when the crystal is assigned a nonzero temperature, to have a spread in energy greater than that predicted by a simple two-body argument. Furthermore, when an energy of 5 to 10 eV greater than E_D is given to the PKO in the (100) direction, there is a significant chance that an uncorrelated Frenkel pair will be produced.