Papers by Keyword: Atomistic Model

Abstract: We carried out molecular dynamics (MD) simulation and atomistic instability (ASI) analysis with carbon nanotubes (CNTs) under axial compression to reveal the mechanism of buckling. We investigated the development of instability mode until buckling of structure. For single-walled carbon nanotubes (SWCNTs), Euler-type buckling was found in relatively thin and long nanotubes, while buckling with deformation change of cross-sectional shape (radial buckling) was found in thick and short carbon nanotubes. The crossover between the Euler-type buckling modes and radial buckling modes was clearly seen in the ASI analysis.

Abstract: We carried out the atomistic structural instability (ASI) analysis with an empirical interatomic potential for carbon nanotubes (CNTs) under axial compression with the aim to reveal the mechanism of buckling. We investigated how ‘latent’ instability modes develop until one of them is activated at the structural instability. For pristine single-walled carbon nanotubes (SWCNTs), Euler-type buckling was found in relatively thin nanotubes, while buckling modes corresponding to change in the cross-sectional shape (radial buckling) were found in thick nanotubes. The crossover between the Euler-type buckling and radial buckling modes was clearly seen in the ASI analysis. While the reduction of Hessian eigenvalues in the pristine nanotubes and nanotubes with a vacancy is nearly linear until instability, rapid decrease of eigenvalues just before instability was found in models with Stone-Wales defects. This is due to localization of instability mode vectors around the defects that tends to arise before structural instability.

Abstract: The dynamical behavior of the reverse martensitic transformation has been numerically simulated with an atomistic model and compared with experiments in Cu-Zn-Al alloys. Starting from different configurations of the martensitic variants (varying mainly their mean size), the transformation to austenite was studied as a function of the heating speed. Both, experimental and numerical results show that at low velocities there is no dependence of the transition temperatures, whereas at higher speeds they gradually increase. Simulations allow us to have an insight of the underlying processes during the transition to austenite. They also show that a heating speed independent transition can only be obtained when a microstructure of very small variants is present.