Nanoscale relaxation near twin-interfaces of palladium and platinum

Abstract

Molecular dynamics simulation technique with many-body and semi-empirical potentials, based on the embedded atom method is employed to calculate some low index (111), (311), (211) and (210) twin-boundaries at various temperatures. Multilayer relaxation near these twin interfaces for Pd and Pt has also been investigated. For all interfaces except (111), due to high atomic density of (111) plane, considerable relaxation is found on both sides of the interfaces with the same magnitude. The interlayer relaxation near (311) and (211) interfaces is in oscillatory order while near (210) interface is of random nature. Maximum contraction 84.16% and 83.18% for 2^nd interplanar spacing is found for Pd and Pt, respectively. This shows partial coalescence of the planes near (211) twin interface. Furthermore, percentage registry relaxation is calculated for the planes in the vicinity near the interfaces.