The Thermal, Mechanical and Electronic Properties of Nanoscale Materials: Ab Initio Study

Abstract

The mechanical, thermal and electronic properties of the nanoscale materials are studied using an ab initio molecular dynamics (TBMD) method and statistical moment method (SMM). We investigate the mechanical properties of nanoscale materials like carbon nanotubes (CNT), graphens and nanowires in comparison with those of corresponding bulk materials. The electronic density of states and electronic transports of the nanoscale materials, with and without the atomistic defects are also discussed. We will show that the thermodynamic and strength properties of the nanoscale materials are quite different from those of the corresponding bulk materials.