Ta_PINN_2021

A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations.