Twinning in bcc metals under shock loading: A challenge to empirical potentials

Using density functional theory (DFT), we found that high pressures intrinsically favor twinning in niobium by reducing the thickness of a stable twin. Five empirical interatomic potentials for niobium were considered in molecular dynamics (MD) shock simulations. The results show that two potentials exhibit the experimentally observed twinning behavior. Comparing with DFT under high pressure, we found that these two potentials are capable of reproducing the generalized stacking fault (GSF) curve, but the others predict several artificial metastable states along the GSF curve resulting in an artificial structural transformation.