Development, Availability, and Applications of EAM Potentials for Characterization of Complex HCP Materials

Abstract

AbstractDue to complex crystal structure in conjunction with anisotropic material properties, limited research has been reported on hcp materials as compared to materials with body (bcc) and face-centred (fcc) crystals. Despite these challenges, hcp materials such as zirconium (Zr), titanium (Ti), zinc (Zn), and magnesium (Mg) are emerging with potential applications in the field of nuclear, aerospace, and biomedical implants. Properties of hcp materials such as strength and fracture toughness are affected by the orientation of grain boundaries, orientation of crack in the anisotropic crystal structure, and position of point defects in such complex materials. The deformation mechanism of hcp metals is radically different, which produces challenges as well as limitations in experimentally characterizing hcp metals containing complex slip systems and anisotropy as compared to simple slip systems of bcc and fcc. These hcp materials are extensively used in nuclear reactors and biomedical implants, which also introduces some phenomena at a very short time scale in the range of picoseconds that also limit experimental techniques. However, these complex material behaviour shown by hcp materials can be easily captured by computational-based atomistic techniques. This chapter focusses on the development, availability, importance, and application of EAM potentials which are employed for computational-based Molecular Dynamics-based simulations to capture interesting behaviour of hcp materials.KeywordsEAM potentialHCP materialsAnisotropyMaterial characterizationMolecular dynamicsYield strengthDislocationsGrain boundariesCracks