TY - JOUR
T1 - Atomistic simulation of carbide formation in ferrite
AU - Slooter, R. J.
AU - Sluiter, M. H.F.
AU - Kranendonk, W. G.T.
AU - Bos, C.
PY - 2023
Y1 - 2023
N2 - 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.
AB - 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.
KW - Carbides
KW - Ferrite
KW - MEAM
KW - Precipitates
UR - http://www.scopus.com/inward/record.url?scp=85170432275&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2023.112455
DO - 10.1016/j.commatsci.2023.112455
M3 - Article
AN - SCOPUS:85170432275
SN - 0927-0256
VL - 230
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 112455
ER -