Numerical and experimental investigation for the effects of thermal loading on properties of nanoscale materials interface

For nanoscale devices and structures, interface phenomena often dominate their overall thermal behavior. Considering to the limitations of the continuum mechanics on the characterization of nanoscale, the atomistic model featuring the interface could be very important in materials design. In this paper, molecular dynamics (MD) simulations are proposed to investigate the mechanical and thermal properties at materials interface. For Al–Cu and Cr–Cu interfaces, the thermal and mechanical properties are investigated by MD simulations and the nanoindentation tests are conducted for comparison. The combined TTM (two-temperature model)–MD model is used to describe the electron–phonon scattering at interface of different metals. Both the results of MD simulations and experiments show the Youngʹs modulus decrease after thermal cycling and the Cr–Cu interface is more sensitive to the thermal loading than the Al–Cu interface. The proposed MD model can be used to predict the thermal and mechanical behaviors of the interface structure in composite materials and microsystem.