Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties

Beryllium finds widespread applications in nuclear energy, where it is required to service under extreme conditions, including high-dose and rate radiation with constant bombardments of energetic particles leading various kinds defects. Though generally known that defects give rise mechanical degradation, the quantitative relationship between microstructure corresponding properties remains elusive. Here we have investigated imperfect hexagonal close-packed (HCP) beryllium via means molecular dynamics simulations. We examined crystals void, a common defect in-service conditions. assessed three types potentials, MEAM, Finnis–Sinclair, Tersoff. The volumetric change pressure based on MEAM Tersoff temperature are consistent experiment. Through cross-comparison results from performing hydrostatic compression, heating, uniaxial tension, type potential found deliver most reasonable predictions targeted properties. Our atomistic insights might be helpful modeling materials design for energy.