Understanding Heterogeneous Nucleation in Iron Alloys from First Principles: A Review and Discussion
Abstract
Heterogeneous nucleation during solidification plays a key role in structure formation of different types of iron-based alloys, including steels and cast irons. A review summarizes the novel theoretical methods which were used to understand the nature of heterogeneous nucleation in iron-based alloys. An ab initio simulation of atomic adsorption was used to predict the activity of heterogeneous nuclei, and the thermodynamic methods were applied to design conditions for desired precipitate formation in the iron melts. A high-resolution TEM study of individual nucleus and statistics of nuclei family, obtained from an automated SEM/EDX analysis, illustrates a possibility to design processes of cast structure refining from first principles. Several examples describe simulated processes of structural refining by enhancing heterogeneous nucleation. In austenitic steels, heterogeneous nucleation was used for controlling columnar to equiaxed transition. Intensive heterogeneous nucleation changes structural dispersity of graphite phase in cast irons and eliminates micro-porosity. A novel mechanism of heterogeneous nucleation on atomically rough interfaces predicts high nucleation activity, which could be used in future as an avenue for designing structure refining processes in different cast alloys.
Recommended Citation
S. N. Lekakh, "Understanding Heterogeneous Nucleation in Iron Alloys from First Principles: A Review and Discussion," International Journal of Metalcasting, article no. 118848, Springer, Jan 2025.
The definitive version is available at https://doi.org/10.1007/s40962-025-01562-2
Department(s)
Materials Science and Engineering
Keywords and Phrases
atomic simulation; cast iron; heterogeneous nucleation; steel; structure refining; thermodynamics
International Standard Serial Number (ISSN)
2163-3193; 1939-5981
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2025 Springer, All rights reserved.
Publication Date
01 Jan 2025
