03. 04. 2006
S L Dudarev EURATOM/UKAEA Fusion Assiciation, Culham Science Centre, Oxfordshire OX14 3DB, UK Online at: stacks.iop.org/JPhysCM/18/S447
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.