Molecular Dynamics Simulation of the Interaction between Dislocations and Iron-Vanadium Precipitates in Alpha Iron: Effect of Chemical Composition

In this study, molecular dynamics simulations were employed to study the interaction between dislocations with Fe-V precipitate with different vanadium concentrations. Increasing the vanadium concentration in the precipitate results in a strong interaction between the dislocations and the precipitate, and the dislocation line bows out more as a result of increasing the energy of the dislocation line, and the critical stress needed for depinning the dislocations increases. However, at a low vanadium concentration (1:3 atomic ratio) the dislocations cut through the precipitate without changing the speed. An increasing vanadium concentration not only affects the dislocation shape and movement speed, but also affects the configuration of the junction between the a/2[111] and a/2[100] dislocations, and the void formation after the cutting process. The formation of strong junctions and a high number of voids locks the a/2[111] dislocation motion, and increases the strength of the alloy. The results of the radial distribution function before and after the cutting process show that the structure of the precipitate changes from crystalline to amorphous, and the degree of amorphization decreases with an increasing vanadium concentration.

Automated summary

In this study, molecular dynamics simulations were used to investigate the interaction between dislocations and Fe-V precipitates with different vanadium concentrations. The results showed that increasing the vanadium concentration led to a stronger interaction between the dislocations and precipitates, resulting in a higher energy dislocation line and an increased critical stress for depinning the dislocations. Additionally, the vanadium concentration affected the shape and movement speed of the dislocations, as well as the configuration of the junction between a/2[111] and a/2[100] dislocations and void formation after the cutting process. The results also indicated that the structure of the precipitates changed from crystalline to amorphous, with a decreasing degree of amorphization as the vanadium concentration increased.