Simulation of shear elastic moduli of copper near surfaces


  Alex Kouniavsky  ,  Emil Polturak  ,  Joan Adler  
Physics, Technion

We study elastic properties of copper both in bulk and near surfaces during
melting. The general melting process is not fully understood to date; many
aspects of this process remain open. According to the theoretical model of
melting, we expect that at the melting temperature the elastic shear modulus,
G’, has to vanish. But experiments show that  G’ has nonzero values at the
melting temperature. The reason for the discrepancy is the impossibility of
making shear modulus measurements for the surface alone. Therefore, the only
way to study elastic shear modulus behaviour on the surface is by using
simulations. These allow us to apply shear stress on a limited number of layers
near the surface only. Since we have to describe processes with time scales of
10-9 seconds and even more we cannot implement standard MD stress-
fluctuation and strain-fluctuation methods of calculation of elastic constants
which are only suitable for time scales of 10-15-10-12
seconds. Thus we have to use the direct method for the calculation of the
shear modulus where  one applies a constant stress,and determines the
average strain in the system and then obtains the elastic constants from the
stress-strain relation. This method is not  widely applied  due to the
required multiplicity of runs, but modern computer clusters, such as the
Technion's NANCO, and parallelization techniques allow us overcome this
problem.