Molecular dynamics insights on the self-interstitial diffusion in α-Beryllium

Beryllium has some unique properties and plays a key role in many special applications. However, Beryllium (α-Be) is of close-packed hexagonal (HCP) crystal structure, which has a strong anisotropic feature and limits its applications. In this work, diffusion behaviors of the self-interstitial atom (SIA) in α-Be at the temperature of 300–1100 K are studied using molecular dynamics simulations. It is observed that the diffusion mechanisms are not only dominated by the SIA jumps among the BO and BS sites on the basal plane, but also by the jumps among the C and O sites along the c-axis, which strongly depend on temperature. Diffusion behaviors of SIA can be divided into two stages with the temperature of 300–800 K and 800–1100 K, respectively, in which diffusion coefficient component of the c-axis (Dc) is higher than that of the basal plane (Db) at first and then becomes closer to the Db after 800 K, in consistent with diffusion mechanisms. When the temperature rises from 300 K to 1100 K, the total diffusion coefficient of SIA (Dt) increases gradually from 0.34 × 10−4 cm2 s−1 to 1.13 × 10−4 cm2 s−1. With the temperature increasing from 300 K to 1100 K, the anisotropy factor (η = Dc/Db) of SIA diffusion drastically decreases from 1.76 to 1.01 in α-Be, while the η increases from 0.21 to 0.70 in α-Zr with the temperature from 500 K to 1100 K.