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| Experimental and first-principles calculation of TiN growth mechanism on CeAlO3 surface in steel |
| Fei-hu He1, Jun Peng1, Fang Zhang1, Yong-bin Wang1, Hong-tao Chang1 |
| 1 School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia, China |
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Abstract Regular TiN is harmful to the toughness of steel, and its shape and size need to be controlled. Understanding the behavior of TiN precipitation on CeAlO3 surfaces is critical for controlling the morphology and formation process of CeAlO3–TiN composite inclusions in the steel. Experimental results showed that TiN had a square morphology on the CeAlO3 surface, and electron backscatter diffraction phase identification results revealed the orientation relationship between CeAlO3 and TiN as follows: e001TCeAlO3 //e110TTiN, e100TCeAlO3 //e001TTiN, and ?010[1]CeAlO3 //?110[1]TiN. The CeAlO3 crystal structure was studied using the first-principles calculation method, and the adsorption and growth process of TiN on the CeAlO3 surface were investigated from the atomic scale. The calculation results indicate that there is no metallic bonding present in the CeAlO3 system. Among the low-index crystal planes of CeAlO3, the (110) planes terminated with O and CeAlO have the highest and lowest surface energies, respectively, with values of 0.373 and 0.051 eV/A° 2. On the high surface energy plane of CeAlO3, the TiN atomic permutation structure is consistent with the arrangement of Ti and N atoms in TiN (100) or (110). For the low surface energy plane of CeAlO3, the Ti and N atoms are arranged in a ring-like structure.
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| Cite this article: |
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Fei-hu He,Jun Peng,Fang Zhang, et al. Experimental and first-principles calculation of TiN growth mechanism on CeAlO3 surface in steel[J]. Journal of Iron and Steel Research International, 2024, 31(02): 452-463.
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2024, Vol. 31 
