Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations
To clarify the influence of Si on cementite nucleation during the solidification of hypereutectoid steel, the types and microstructure of cementite in hypereutectoid steel with various Si concentrations were investigated by X-ray diffraction and scanning electron microscopy. Additionally, the interf...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-12-01
|
| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/17/1/223 |
| _version_ | 1797358471765557248 |
|---|---|
| author | Taixu Xu Zhijun He Xiao Han Xin Yang Xinmei Hou |
| author_facet | Taixu Xu Zhijun He Xiao Han Xin Yang Xinmei Hou |
| author_sort | Taixu Xu |
| collection | DOAJ |
| description | To clarify the influence of Si on cementite nucleation during the solidification of hypereutectoid steel, the types and microstructure of cementite in hypereutectoid steel with various Si concentrations were investigated by X-ray diffraction and scanning electron microscopy. Additionally, the interfacial properties of γ-Fe/Fe<sub>3</sub>C were studied using the first-principles density functional theory, including work on adhesion, interfacial energy, and electronic structure, with the aim of elucidating the impact mechanism of Si on the cementite nucleation. The results showed that increasing Si concentrations (0–0.42 wt.%) had a negligible effect on the types of cementite in as-cast hypereutectoid steel. However, the average number of cementite lamellae per unit area decreased significantly, indicating that an increase in Si concentrations has an inhibitory effect on cementite nucleation. This can be attributed to the effect of Si on the interfacial properties of γ-Fe (010)/Fe<sub>3</sub>C (010), where the presence of Si disrupts the charge distribution of the γ-Fe (010)/Fe<sub>3</sub>C (010) interface and decreases the hybridization of atom orbits on each side of the interface, resulting in a decrease in the interatomic interaction force. This is reflected in the decrease in the work of adhesion (from 6.92 J·m<sup>−2</sup> to 6.78 J·m<sup>−2</sup>) and the increase in the interfacial energy (from −1.42 J·m<sup>−2</sup> to −1.31 J·m<sup>−2</sup>). As a result, the stability of the γ-Fe (010)/Fe<sub>3</sub>C (010) interface is reduced, making it difficult for the composite structure to form. This indicates that Si doping inhibits cementite nucleation on austenite. |
| first_indexed | 2024-03-08T15:02:30Z |
| format | Article |
| id | doaj.art-80fba4e94fdb4a1598a3d544f6e583b5 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-08T15:02:30Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-80fba4e94fdb4a1598a3d544f6e583b52024-01-10T15:03:02ZengMDPI AGMaterials1996-19442023-12-0117122310.3390/ma17010223Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles CalculationsTaixu Xu0Zhijun He1Xiao Han2Xin Yang3Xinmei Hou4School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, ChinaSchool of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, ChinaSchool of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, ChinaSchool of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, ChinaSchool of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, ChinaTo clarify the influence of Si on cementite nucleation during the solidification of hypereutectoid steel, the types and microstructure of cementite in hypereutectoid steel with various Si concentrations were investigated by X-ray diffraction and scanning electron microscopy. Additionally, the interfacial properties of γ-Fe/Fe<sub>3</sub>C were studied using the first-principles density functional theory, including work on adhesion, interfacial energy, and electronic structure, with the aim of elucidating the impact mechanism of Si on the cementite nucleation. The results showed that increasing Si concentrations (0–0.42 wt.%) had a negligible effect on the types of cementite in as-cast hypereutectoid steel. However, the average number of cementite lamellae per unit area decreased significantly, indicating that an increase in Si concentrations has an inhibitory effect on cementite nucleation. This can be attributed to the effect of Si on the interfacial properties of γ-Fe (010)/Fe<sub>3</sub>C (010), where the presence of Si disrupts the charge distribution of the γ-Fe (010)/Fe<sub>3</sub>C (010) interface and decreases the hybridization of atom orbits on each side of the interface, resulting in a decrease in the interatomic interaction force. This is reflected in the decrease in the work of adhesion (from 6.92 J·m<sup>−2</sup> to 6.78 J·m<sup>−2</sup>) and the increase in the interfacial energy (from −1.42 J·m<sup>−2</sup> to −1.31 J·m<sup>−2</sup>). As a result, the stability of the γ-Fe (010)/Fe<sub>3</sub>C (010) interface is reduced, making it difficult for the composite structure to form. This indicates that Si doping inhibits cementite nucleation on austenite.https://www.mdpi.com/1996-1944/17/1/223cementite nucleationSi concentrationγ-Fe/Fe<sub>3</sub>C interfacesinterface stabilityelectronic structure |
| spellingShingle | Taixu Xu Zhijun He Xiao Han Xin Yang Xinmei Hou Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations Materials cementite nucleation Si concentration γ-Fe/Fe<sub>3</sub>C interfaces interface stability electronic structure |
| title | Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations |
| title_full | Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations |
| title_fullStr | Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations |
| title_full_unstemmed | Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations |
| title_short | Exploring Inhibition Mechanism of Si on Cementite Nucleation in Hypereutectoid Steel: Experiments and First-Principles Calculations |
| title_sort | exploring inhibition mechanism of si on cementite nucleation in hypereutectoid steel experiments and first principles calculations |
| topic | cementite nucleation Si concentration γ-Fe/Fe<sub>3</sub>C interfaces interface stability electronic structure |
| url | https://www.mdpi.com/1996-1944/17/1/223 |
| work_keys_str_mv | AT taixuxu exploringinhibitionmechanismofsioncementitenucleationinhypereutectoidsteelexperimentsandfirstprinciplescalculations AT zhijunhe exploringinhibitionmechanismofsioncementitenucleationinhypereutectoidsteelexperimentsandfirstprinciplescalculations AT xiaohan exploringinhibitionmechanismofsioncementitenucleationinhypereutectoidsteelexperimentsandfirstprinciplescalculations AT xinyang exploringinhibitionmechanismofsioncementitenucleationinhypereutectoidsteelexperimentsandfirstprinciplescalculations AT xinmeihou exploringinhibitionmechanismofsioncementitenucleationinhypereutectoidsteelexperimentsandfirstprinciplescalculations |