

Understanding of Interface Structures, Defects, and Mechanical Properties at General Fcc-bcc Interfaces Using “Tunable†Potentials
Abstract
Nanolayered Cu-Nb composites exhibit high strength and enhanced radiation damage tolerance [1, 2]. To understand the relevance of interface structures to interface properties in general fcc-bcc systems, “tunable†potentials offer a fairly simple way to selectively vary parameters independently [3]. Atomistic modeling of Cu-Nb interfaces reveals that the atomic structure of the interface and the energetics of point defects at the interface play vital roles in the enhanced radiation damage tolerance of these composites [2]. However, in the previous work, the relative effects of interface geometry (crystallographic orientation relations and lattice mismatch strain) and thermodynamic properties (heat of mixing, interface energetics, etc) were not deconvoluted. In this work, the parameterization of the EAM interatomic potentials [4,5] in fcc-bcc system is modified to understand the interface structures, defects, and mechanical properties.