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The interface mechanical behavior of the magnesium matrix composite reinforced by silicon carbide nanoparticles (Mg/SiC nanocomposites) and the influence of interface constitutive characteristics on its macroscopic tensile properties have been studied systematically by using a multi-step simulation approach based on ab initio/molecular dynamics/finite element. The interfacial potentials for Mg/SiC interfaces are derived from ab initio adhesive energies by an inversion method firstly. The generated interfacial potentials are then applied to molecular dynamics (MD) simulations to parameterize the cohesive zone model (CZM) and obtain the traction-separation law for the Mg/SiC interface under mixed mode loadings. The finite element simulations based on the parameterized CZM are finally conducted to predict the macroscopic stress-strain response of the Mg/SiC nanocomposites under quasi-static tensile loadings and compared with experimental results. Our macromechanical property predictions agree very well with earlier research work [1]. Additionally, the multi-step checks show that these inversion potentials are self-consistent, further confirming the validity of the simulated interface constitutive behavior and macromechanical response with interface effect. These inversion potentials may have significance for some complex metal-ceramic interface structures.

multi-step simulation; multi-scale