Angular-dependent matrix potentials for fast molecular-dynamics simulations of transition metals

摘要

The significance of the part played by the angular-dependent components of forces associated with d-d bonding between atoms in a transition metal has long remained a subject of debate. While almost all the large-scale molecular dynamics simulations of collision cascades and radiation damage in transition metals and alloys are currently performed using spherically symmetric many-body potentials, density functional calculations exhibit a highly anisotropic pattern of charge density deformation in and around the core of interstitial atom defects. This paper describes a fast second-order matrix recursion-based algorithm for including effects of angular anisotropy of d-d bonds in a large-scale molecular dynamics simulation.