Numerical Investigation of the Cubic-to-Tetragonal Phase Transition in Ag Nanorods

Molecular dynamics simulations have been employed to study the phase behavior of Ag nanorods that were 10 nm long with square cross-sections and side lengths in the range between I and 5 nm. The nanorods were embedded in a model liquid organic phase. employed as a pressure transmitter. The systems were then studied under different hydrostatic pressure conditions. It is shown that the smallest nanorods undergo a spontaneous transition from the face-centered cubic phase to a body-centered tetragonal one as a consequence of the compressive stress induced by the intrinsic surface stress. It is also shown that the phase behavior is affected by hydrostatic pressure, the increase of which determines an increase of the minimum cross-sectional area required for nanorods to undergo the transition.