Atomistic simulation of carbide formation in ferrite

Slooter, R.J.; Sluiter, M.H.F.; Kranendonk, W. G.T.; Bos, C.

doi:10.1016/j.commatsci.2023.112455

Atomistic simulation of carbide formation in ferrite

Title

Atomistic simulation of carbide formation in ferrite

Author

Slooter, R.J. (TU Delft Team Marcel Sluiter)
Sluiter, M.H.F. (TU Delft Team Marcel Sluiter)
Kranendonk, W. G.T. (Tata Steel Europe Limited)
Bos, C. (TU Delft Team Erik Offerman; Tata Steel Europe Limited)

Date

2023

Abstract

In this study possible routes from dissolved M and C atoms to a M-C (M = Ti, Nb) cluster are studied. Using atomistic modelling to perform relaxation simulations and molecular dynamics (MD) simulations for the Fe-M-C ternary system, the formation of clusters is studied for M. Additionally the stability of M-C clusters is assessed. The clustering of M and C atoms as observed in experiments is also found in simulations. The initial clusters found in this work have a (Fe,M)C composition with a large Fe fraction. Moreover, structurally relaxed clusters reveal that there are growth pathways with a monotone decrease in Gibbs energy, suggesting that the highest energy barrier in the formation of M-C clusters is the diffusion barrier for the atoms forming the cluster. The development of M-C clusters as found in this study suggests a formation mechanism for nano-precipitation of carbides consisting of several steps; first a C cluster forms, then M atoms attach to the C cluster forming a (Fe,M)C cluster, and in the final step the (Fe,M)C cluster transforms to a NaCl-structured carbide.

Subject

Carbides
Ferrite
MEAM
Precipitates

To reference this document use:

http://resolver.tudelft.nl/uuid:60e8b453-3616-4e08-b86a-d18983c2e99d

DOI

https://doi.org/10.1016/j.commatsci.2023.112455

ISSN

0927-0256

Source

Computational Materials Science, 230

Part of collection

Institutional Repository