Koh S.J., Lee H.P., Lu C., Cheng Q.H.
Institute of High Performance Computing, SG
Keywords: FCC platinum nanowire, shape effects, temperature, tensile behaviour
This paper presents a classical MD simulation on the tensile behaviour of Pt NWs with round and square cross-sections, with characteristic dimensions of 1nm. The simulations will be performed at room temperature (300K) and an extremely low temperature of 50K, where oscillatory vibrations of individual Pt atoms were negligible. In this paper, Pt NWs with a crystalline FCC structure will be simulated using an N-body, long-range FS inter-atomic potential, derived from the second moment approximation method. Figure 1 shows the simulation of round NWs consisting of 360 atoms at 50K and 300K, and a square NW with 392 atoms at 50K. The results were compared with a previous study performed on round Pt NW at 50K. It was observed that the point of molecular separation, the strain was 50% higher for the round NW at 300K as compared to that at 50K, and 100% higher for the square NW at 50K. Force-displacement curves, constitutive curves, Young’s modulus and ductility of the Pt NWs will also be presented.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2
Published: May 8, 2005
Pages: 569 - 572
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9767985-1-4