The generalized stacking fault energies (GSFE) and Peierls stresses are strongly related to
the mechanical properties of refractory metals. In this work, the GSFE curves and Peierls …

Using multi-ion MGPT interatomic potentials derived from first-principles generalized
pseudopotential theory, we have performed accurate atomistic simulations on the energetics …

Large-scale atomistic simulations with classical potentials can provide valuable insights into
microscopic deformation mechanisms and defect-defect interactions in materials …

Molecular dynamics (MD) and density functional theory (DFT) studies were performed to
investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of …

Generalized stacking fault energy (GSFE) is an important property in understanding the
plastic deformations of metals. However, the traditional way to calculate it one by one is not …

The energy associated with shearing of planes of atoms in a crystal is the generalized
stacking fault energy (GSFE). It is a crucial material property for describing nanoscale …

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate
the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu …

In this work, we utilize atomistic simulations to calculate the generalized stacking fault
energies (GSFEs), which are related to the dislocation glide process, on four types of slip …

A density functional theory (DFT) study of the 1/2〈 111〉 screw dislocation was performed in
the following body-centered cubic transition metals: V, Nb, Ta, Cr, Mo, W, and Fe. The …

The pressure-dependent core properties of a/2〈 111〉 screw dislocations in bcc Ta have
been simulated by means of quantum-based, multi-ion interatomic potentials derived from …