Nickel aluminide (NiAl) is a promisingmaterial for high temperature applications, especially as thermal barrier coatings (TBCs). Furthermore, alumina (Al2O3) reinforced NiAl matrix composites exhibit excellent mechanical and thermal properties as well as high frictional wear resistance. Deformation and damage behavior is one of the most important issues related to the durability and long-term performance of Al2O3 composites with respect to their potential industrial application. Depending on their microstructure and interfacial properties, different damage modes have been identified: matrix/reinforcement interface debonding, reinforcement fracture and matrix cracking. In addition to the atomistic properties of each composite component, the density of material defects, grain orientations, and the nature of grain boundaries significantly affect the macroscopic mechanical properties [1]. The present work aims to determine the deformation and damage behavior of individual NiAl- Al2O3 composite components as well as their mechanical parameters using molecular dynamics simulations [2]. The elastic and strength parameters determined by molecular dynamics are the main input data for the micromechanical model. A series of simulations have been conducted to assess the mechanical properties of single NiAl and Al2O3 mono- and polycrystals, as well as NiAl-Al2O3 bonding. The simulations encompass uniaxial tensile, uniaxial compressive, and shear tests. The impact of crystallographic orientations in the samples has also been thoroughly investigated.