Experimental and first-principles calculation of TiN growth mechanism on CeAlO3 surface in steel

• Published in: Journal of iron and steel research, international international, 2024-02, Vol.31 (2), p.452-463
• Main Authors: He, Fei-hu, Peng, Jun, Zhang, Fang, Wang, Yong-bin, Chang, Hong-tao
• Format: Article
• Language: English
• Subjects: Applied and Technical Physics; Engineering; Machines; Manufacturing; Materials Engineering; Materials Science; Metallic Materials; Original Paper; Physical Chemistry; Processes
• ISSN: 1006-706X; 2210-3988
• DOI: 10.1007/s42243-023-01090-5

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 CeAlO 3 surfaces is critical for controlling the morphology and formation process of CeAlO 3 –TiN composite inclusions in the steel. Experimental results showed that TiN had a square morphology on the CeAlO 3 surface, and electron backscatter diffraction phase identification results revealed the orientation relationship between CeAlO 3 and TiN as follows: ( 001 ) CeAlO 3 // ( 1 ¯ 10 ) TiN , ( 100 ) CeAlO 3 // ( 00 1 ¯ ) TiN , and [ 010 ] CeAlO 3 // [ 110 ] TiN . The CeAlO 3 crystal structure was studied using the first-principles calculation method, and the adsorption and growth process of TiN on the CeAlO 3 surface were investigated from the atomic scale. The calculation results indicate that there is no metallic bonding present in the CeAlO 3 system. Among the low-index crystal planes of CeAlO 3 , 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/Å 2 . On the high surface energy plane of CeAlO 3 , 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 CeAlO 3 , the Ti and N atoms are arranged in a ring-like structure.