Interface Structure and Mechanical Properties of the Nanolayered Al/Pd Thin Films

Abstract

Al/Pd multilayer system is studied by using the first-principles calculations and molecular dynamics (MD) simulations. Negative interface energies are found for different Al/Pd interface structures. Through atomic simulation, the Young’s modulus of the Al/Pd multilayers is found largely limited by the weak one. Moreover, the remaining interface areas after shear failure are not smooth but covered with two Al atomic layers, showing the strong bond strength between Al and Pd atoms has important influence on the atomic behaviour of Al/Pd interface