Abstract: The aim of this research was to calculate the
mechanical properties of Pd3Rh and PdRh3 ordered alloys. The
molecular dynamics (MD) simulation technique was used to obtain
temperature dependence of the energy, the Yong modulus, the shear
modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness
constants at the isobaric-isothermal (NPT) ensemble in the range of
100-325 K. The interatomic potential energy and force on atoms were
calculated by Quantum Sutton-Chen (Q-SC) many body potential.
Our MD simulation results show the effect of temperature on the
cohesive energy and mechanical properties of Pd3Rh as well as
PdRh3 alloys. Our computed results show good agreement with the
experimental results where they have been available.
Abstract: The aim of this research was to calculate the thermal
properties of Au3Ni Nanowire. The molecular dynamics (MD)
simulation technique was used to obtain the effect of radius size on
the energy, the melting temperature and the latent heat of fusion at
the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen
(Q-SC) many body interatomic potentials energy have been used for
Gold (Au) and Nickel (Ni) elements and a mixing rule has been
devised to obtain the parameters of these potentials for nanowire
stats. Our MD simulation results show the melting temperature and
latent heat of fusion increase upon increasing diameter of nanowire.
Moreover, the cohesive energy decreased with increasing diameter of
nanowire.