Embedded atom method potentials for Zr reparameterized at short distance

A Ghorbani and A Tamm and LK Beland, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 568, 165843 (2025).

DOI: 10.1016/j.nimb.2025.165843

Three embedded atom method (EAM) interatomic potentials were reparameterized to improve their ability to describe primary damage production in Zr under irradiation. Both the two-body and embedding energy functions of these EAM potentials were refitted with the goal of improving the description of Zr atoms at short distance and under high pressure, while keeping the near-equilibrium properties of the material unchanged. The reparameterization was informed by density functional theory calculations. Namely, the equation of state of Zr and the energy of embedded dimers (also known as applying quasi-static drag) were calculated and used as targets for the fit. The reparameterized potentials have similar point defect formation energies and elastic constants as compared to the original EAM potentials. On the other hand, reparameterization had a significant impact on displacement threshold energies (TDEs). In particular, reparameterization led the 0001 TDE as predicted by all three EAM potentials to become much closer to a previously reported ab initio TDE value.

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