Effect of Temperature and Geometric Parameters on Elastic Properties of Tungsten nanowire: A Molecular Dynamics Study

Tungsten is a promising material and has potential use as battery anode. Tungsten nanowires are gaining attention from researchers all over the world for this wide field of application. In this paper, we investigated effect of temperature and geometric parameters (diameter and aspect ratio) on elastic properties of Tungsten nanowire. Aspect ratios (length to diameter ratio) considered are 8: 1, 10: 1, and 12: 1 while diameter of the nanowire is varied from 1-4 nm. For 2 nm diameter sample (aspect ratio 10: 1), temperature is varied (10K similar to 1500K) to observe elastic behavior of Tungsten nanowire under uniaxial tensile loading. EAM potential is used for molecular dynamic simulation. We applied constant strain rate of 10(9) s(-1) to deform the nanowire. Elastic behavior is expressed through stress vs. strain plot. We also investigated the fracture mechanism of tungsten nanowire and radial distribution function. Investigation suggests peculiar behavior of Tungsten nanowire in nano-scale with double peaks in stress vs. strain diagram. Necking before final fracture suggests that actual elastic behavior of the material is successfully captured through atomistic modeling.