Molecular Dynamics Simulation Study of Thermal P roperties of the Au, Ni and AuNi۳ Nano wires

The m ost important one-dimensional (۱D) nanometer material, the metal nanowires have been expected to play an important role in futu re. A microscopic description of the melting beh avior of nanowire is pro bably one of the most important pr oblems in p hysical and material scie nces. we have perform d molecular dynamics based comp utations of the variation of the physical prope rties and the melting behavior of the nanowire s Au, Ni an d AuNi۳ with ۳nm dia meter. The quantum Sutton-Chen many-body in teratomic potentials [۱,۲] have be en used for these nanow ires, and t he standard mixing rule has been used to o btain the p arameters of this potential for the a lloy state. This molecular dynamic s simulatio n was performed in the NPT ensemble. The st andard Nose -Hoover thermostat [۳,۴] and Bere ndsen barostat[۵] were used for te mperature and pressure control, respectively. t he simulation box was made up of ۱۰۰۸ particles arranged on the FC C structure. The simulation time step įt wa s set ۰.۷ fs. The nanow ires first e quilibrated for ۲×۱۰۵ ti me steps at ۲۵۰(K), and then the temperatur e was raised ۱(K) at eac h time step, reaching melting tem perature afte r many time steps. Th e MD simula tion results are shown in figs۱-۴.