Ab-initio prediction on the micro-mechanical properties of low-alloy steel

Low-alloy wear-resistant (LAWR) steels are one widely used materials for bucket teeth in excavator. We employ the density-functional theory to investigate the solute atoms effect on the elastic properties of body-centered cubic Fe and the main alloying phases of LAWR steels. First we determine the equilibrium lattice parameter and single-crystal elastic constants and compare them with previous theoretical/experimental results. The intrinsic ductility is evaluated from Pugh's theory obtained from the ratio between bulk modulus and shear modulus and Poisson's ratio. Combined with the empirical equations, the alloying effect on the Vickers hardness and the energy factors of screw and edge dislocations are considered. Alloying with Mn is found to enhance the hardness and the energy factor of screw dislocation.

Automated summary

In this study, the density-functional theory was used to investigate the effect of solute atoms on the elastic properties of body-centered cubic Fe and the main alloying phases of LAWR steels. Equilibrium lattice parameter and single-crystal elastic constants were determined and compared with previous results. The intrinsic ductility was evaluated and the alloying effect on hardness and energy factor of dislocations was considered. It was found that Mn alloying enhanced the hardness and energy factor of screw dislocation.