Abstract

Molecular dynamics (MD) simulation is an efficient approach for investigating the mechanical properties and behaviors of materials. This chapter is dedicated to illustrating general MD simulation methods to calculate the mechanical properties of materials under various loading conditions, such as tensile loading, compressive loading, shear loading, nanoindentation, and nanoscratching. Popular MD simulation models for investigating tribological behaviors, interfacial effects in nanocomposites, and defect effects are also discussed.

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