Evaluation of Stable Structure and Internal Stress of Gold Nanowire by Molecular Dynamics

Abstract

Atomic structure and mechanical properties of metal nanowire is investigated by molecular dynamics simulation using FS potential for gold atoms. The model of wire is composed of a shell (tube) structure determined by chiral vector (m, n), which is covering up along another single straight string of atoms. Radius of wire structurally stable is limited to that near the nearest neighbor distance of f.c.c. crystal. (6,0) or (7,3) wire is nominated as probable structure, because either is preserving initial straight shape regardless of chirality. In tensile loading testing with analysis of principal atomic stresses calculated from atomic stress tensors, twisting structure, i.e. (7,3) wire shows continuous region of tension standing in one spiral row of atoms and it also presents smooth stress-strain curve with large breaking strain.