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Article

Synergistic Effect of Hetero Interstitial Atoms (C/N/O) on the Thermodynamic Stability in BCC Fe: A DFT Study

1
School of Resource Environment and Safety Engineering, College of Mechanical Engineering, Key Laboratory of Hunan Province of Equipment Safety Service Technology Under Extreme Environment, University of South China, Hengyang 421001, China
2
School of Physics, Dalian Maritime University, Dalian 116026, China
3
Light Alloys Research Institute, Central South University, Changsha 410083, China
*
Authors to whom correspondence should be addressed.
Coatings 2025, 15(8), 929; https://doi.org/10.3390/coatings15080929
Submission received: 13 July 2025 / Revised: 4 August 2025 / Accepted: 5 August 2025 / Published: 8 August 2025

Abstract

Laser cladding rapid solidification technique is an effective strategy for manufacturing ultra-high-strength martensitic stainless steels (UHS-MSS). Due to super-saturation solution strengthening of interstitial atoms (IAs), martensitic stainless steels containing IAs exhibit excellent ultra-high strength and toughness and have high tolerance for oxygen impurities. Hence, studying the specific speciation and structural characteristics of IAs is of great significance for guiding laser cladding of ultra-high-strength steels. Herein, we use density functional theory (DFT) computations to analyze the stable occupancies of IAs and their interactions in body-centered cubic iron (BCC Fe). The findings show that single IAs prefer to occupy octahedral sites over tetrahedral sites. Therefore, octahedral sites are selected as the optimal sites for the following double IAs study. For homo IAs, C-C and N-N configurations exhibit greater stability at long-range distances, whereas O-O demonstrate optimal stability at intermediate distances. Crucially, hetero IAs configurations are more stable compared to single IAs and homo IAs, exhibiting a synergistic effect. Especially, the C-O combination shows the highest stability and strongest bonding character. Meanwhile, the dissociation behavior of O indicates that C-O and N-O have higher dissociation temperatures than single O, further verifying the synergistic effect of hetero IAs. This provides a theoretical basis for understanding the interstitial solution strengthening of laser cladding UHS-MSS.
Keywords: interstitial atoms; BCC Fe; stability; synergistic effect interstitial atoms; BCC Fe; stability; synergistic effect
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MDPI and ACS Style

Wang, F.; Mi, T.; Chen, P.; Zhu, H.; Chen, Y.; Zhang, P.; Li, R.; Qiu, C. Synergistic Effect of Hetero Interstitial Atoms (C/N/O) on the Thermodynamic Stability in BCC Fe: A DFT Study. Coatings 2025, 15, 929. https://doi.org/10.3390/coatings15080929

AMA Style

Wang F, Mi T, Chen P, Zhu H, Chen Y, Zhang P, Li R, Qiu C. Synergistic Effect of Hetero Interstitial Atoms (C/N/O) on the Thermodynamic Stability in BCC Fe: A DFT Study. Coatings. 2025; 15(8):929. https://doi.org/10.3390/coatings15080929

Chicago/Turabian Style

Wang, Fang, Tengge Mi, Pinghu Chen, Hongmei Zhu, Yong Chen, Pengbo Zhang, Ruiqing Li, and Changjun Qiu. 2025. "Synergistic Effect of Hetero Interstitial Atoms (C/N/O) on the Thermodynamic Stability in BCC Fe: A DFT Study" Coatings 15, no. 8: 929. https://doi.org/10.3390/coatings15080929

APA Style

Wang, F., Mi, T., Chen, P., Zhu, H., Chen, Y., Zhang, P., Li, R., & Qiu, C. (2025). Synergistic Effect of Hetero Interstitial Atoms (C/N/O) on the Thermodynamic Stability in BCC Fe: A DFT Study. Coatings, 15(8), 929. https://doi.org/10.3390/coatings15080929

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