Molecular Dynamics Based Modelling of Tensile Deformation and Nanoindentation of Tungsten Nanoparticles for Estimating Useful Mechanical Properties

Abstract

The present work reports molecular dynamics (MD) simulation based study of the bulk deformation behaviour under tensile loading and localized surface deformation behaviour during nanoindentation of single crystal tungsten nanoparticles. Analyzing the engineering stress - strain curve and the corresponding configuration of the particles at different stages of tensile loading important idea about the bulk deformation behaviour of tungsten nanoparticles has been obtained and also the bulk mechanical properties of the particles, viz., yield strength, Young's modulus and percent elongation have been extracted there from. On the other hand, a displacement controlled nanoindentation modelling of the nanoparticles has provided fundamental knowledge about the deformation under localized loading conditions. From the nanoindentation modelling the surface property, viz. hardness has been estimated. The results of present simulations have indicated severely enhanced strengthening (yield strength and hardness) of tungsten nanoparticles arising due to dominant surface effect. Both the models can be useful in the design and development of nanostructured materials for advanced structural applications.