Effects of dilute substitutional solutes on carbon in $\alpha$-Fe: interactions and associated carbon diffusion from first-principles calculations

TL;DR

This study uses first-principles calculations and kinetic Monte Carlo simulations to explore how dilute substitutional solutes affect carbon behavior and diffusion in alpha-iron, revealing solute-specific interactions and impacts on carbon mobility.

Contribution

It provides a systematic first-principles analysis of solute effects on carbon interactions and diffusion in alpha-Fe, including the role of vacancies and magnetic effects.

Findings

Most solutes repel carbon without vacancies; Mn weakly attracts due to ferromagnetic coupling.

Vacancies cause all solutes to attract carbon, with Mn-vacancy pairs binding strongly.

Mn and Cr increase carbon chemical potential; Al and Si decrease it.

Abstract

By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in $\alpha$-Fe. Our results uncover that: ($i$) Without the Fe vacancy the interactions between most solutes and carbon are repulsive due to the strain relief, whereas Mn has a weak attractive interaction with its nearest-neighbor carbon due to the local ferromagnetic coupling effect. ($ii$) The presence of the Fe vacancy results in attractive interactions of all the solutes with carbon. In particular, the Mn-vacancy pair shows an exceptionally large binding energy of -0.81 eV with carbon. ($iii$) The alloying addition significantly impacts the atomic-scale concentration distributions and chemical potential of carbon in the Fe matrix. Among them, Mn and Cr increase the carbon chemical potential whereas Al and Si reduce it. ($iv$) Within the dilute scale of the alloying solution, the solute concentration and temperature dependent carbon diffusivities demonstrate that Mn has a little impact on the carbon diffusion whereas Cr (Al or Si) remarkably retards the carbon diffusion. Our results provide certain implication for better understanding the experimental observations related with the carbon solubility limit, carbon micro-segregation and carbide precipitations in the ferritic steels.