Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

We use a family of embedded atom model potentials all based on accurate quantum-mechanical calculations to study the relation between Peierls stress and core properties of the (formula presented) screw dislocation in bcc tantalum (Ta). We find that the Peierls stress (formula presented) is a function of the core-polarization curvature (Π) near the equilibrium core configuration. Our results suggest that the computationally available quantity Π is a useful criterion for designing high-performance materials.