Atomistic Modelling and Simulation (AMS)
Ab initio study of boron in α-iron: migration barriers and interaction with point defects
A. Bialon, T. Hammerschmidt, R. Drautz.
Physical Review B, 87, 104109, (2013)
Boron is a common alloying element in modern steels with a significant influence on the mechanical properties already at concentrations of only a few parts per million. The effect of boron depends on its distribution in the microstructure. Here, we characterize the elemental factors that determine the boron distribution in α-iron by density functional theory calculations. Boron as point defect has been considered in substitutional and interstitial sites. The calculated migration barriers for the substitutional and interstitial mechanisms show the first nearest-neighbor hops being preferred over second nearest-neighbor hops. A dissociative mechanism shows boron migrating via an interstitial mechanism to be likely trapped by vacancies. In order to characterize the interaction with other point defects, we determined the distance-dependent interaction energy of a boron defect with a vacancy, a second boron, and with hydrogen, carbon, nitrogen, oxygen, aluminum, silicon, phosphorus, and sulfur atoms. We find that substitutional boron binds strongly to interstitial point defects with dumbbell formation and weaker to substitutional point defects. Interstitial boron tends to repel substitutional and interstitial point defects. We find a similarity of substitutional boron and vacancies regarding their influence on elastic properties and their interaction with point defects in α-iron.