@misc{10481/105272,
year = {2025},
month = {5},
url = {https://hdl.handle.net/10481/105272},
abstract = {Understanding the atomic structure and energetic stability of ferrite–cementite interfaces is essential for opti-
mising the mechanical performance of steels, especially under extreme conditions such as those encountered
in nuclear fusion environments. In this work, we combine Classical Molecular Dynamics (MD) and Density
Functional Theory (DFT) to systematically investigate the stability of ferrite–cementite interfaces within the
Bagaryatskii Orientation Relationship. Three interface orientations and several cementite terminations are
considered to identify the most stable configurations.
MD simulations reveal that the (010)𝜃 ||(11̄ 2)𝛼 and (001)𝜃 ||(1̄10)𝛼 orientations are energetically favourable for
selected terminations, and these predictions are validated and refined by subsequent DFT calculations. A key
result of our study is the destabilising effect of interfacial carbon atoms, which increase the interface energy
and decrease the Griffith energy, indicating a reduced resistance to fracture. This finding contrasts with earlier
reports suggesting a stabilising role for carbon.
Our analysis of the electronic structure shows that Fe–C bonding at the interface perturbs the metallic
environment of interfacial Fe atoms. This bonding response explains the observed variations in magnetic
moment and helps rationalise the trends in interface energy. We also establish correlations between interface
energy, magnetic perturbation, and a bond-based descriptor quantifying new and broken bonds. These insights
provide a physically grounded, predictive framework for the design and optimisation of ferrite–cementite
interfaces in advanced steels.},
organization = {Funding for open access charge: Universidad de Granada / CBUA.},
keywords = {DFT},
keywords = {MD},
keywords = {Fe},
keywords = {Interfaces},
keywords = {Bagaryatskii},
keywords = {Cementite},
title = {A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems},
doi = {10.1016/j.actamat.2025.121157},
author = {Canca López, Pablo and Fu, Chu-Chun and Ortiz, Christophe and Biel Ruiz, Blanca},
}