Molecular Dynamics Study on the Mechanical Effects of V in FeCo Alloys

Interatomic potentials for the Fe-Co and Fe-V binary systems have been developed and merged to describe the Fe-Co-V ternary system based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. Emphasis has been placed on the correct prediction of FeCo elastic properties and antiphase boundary (APB) energies to ensure proper description of the mechanical behaviors. The potentials are then used to analyze the crack nucleation and propagation mechanisms in polycrystalline FeCo and FeCo-2V alloys under different ordering degrees at grain boundaries (GB) and within the grains.<br/>The results show that disordering inside grains has a larger impact on the ductility of the binary FeCo. The mobility of the antiphase domains (APD) inside the grains delays the ultimate tensile strength (UTS) and fracture point. The observed fracture procedure shows that triple junctions of GBs serve as the focal points of stresses concentration. The poor mobility at the triple GBs promotes crack nucleation and crack propagation, leading to an intergranular fracture in ordered and disordered binary alloys.<br/>The effects of adding 2 at. % V to the FeCo alloy have also been investigated via molecular dynamics (MD) and hybrid grand canonical Monte Carlo-MD (GCMC-MD) simulations. It was shown that V prefers to migrate to (a) the GBs in an ordered state, and (b) GBs with some atoms to the APBs in a disordered state. The ordered FeCo-2V displays a decreased UTS and loss of ductility at room temperature. Introducing V exclusively to the APBs greatly increases the mobility of APD and migration of atoms to GBs boosting the ductility of the alloy.