10.25950/A2E624EA
Agrawal, Anupriya
Anupriya
Agrawal
Mishra, Rohan
Rohan
Mishra
0000-0003-1261-0087
Ward, Logan
Logan
Ward
0000-0002-1323-5939
Flores, Katharine
Katharine
Flores
0000-0002-5853-0878
Windl, Wolfgang
Wolfgang
Windl
EAM potential (LAMMPS cubic hermite tabulation) for Be developed by Agrawal et al. (2013) v000
OpenKIM
2018
Software
OpenKIM
Model
MO_404563086984_000
Ellad B. Tadmor
OpenKIM
2018
MO_404563086984_000
EAM_Dynamo_AgrawalMishraWard_2013_Be__MO_404563086984_000
https://openkim.org/cite/MO_404563086984_000
We present an embedded atom method (EAM) potential for hexagonal beryllium, with a pair function in the form of a Morse potential and a Johnson embedding function with exponential electron density. The cohesive energy, elastic constants, lattice parameters and relaxed vacancy formation energy were used to fit the potential. The fitted-potential was validated by a comparison to first-principles and, wherever available, experimental results for the lattice energies of various crystal structures: vacancy cluster, interstitial formation and surface. Using a large cutoff distance of 5 Angstroms, which includes interactions to approximately the eighth neighbor shell of beryllium, allows our potential to reproduce these quantities considerably better than previous EAM potentials. The accuracy obtained by our potential is similar to or in some cases even better than available modified EAM potentials, while being computationally less intensive.