钢中非金属夹杂物性质第一性原理计算

doi:10.13228/j.boyuan.issn1006-9356.20230594

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Abstract Based on the first principle calculation, the crystal structural properties, electronic properties and mechanical properties of non-metallic inclusions in steel were studied. The structural stability of non-metallic inclusions was evaluated from the microscopic point of view. The influence of non-metallic inclusions on the mechanical properties of steel was revealed. The results show that absolute value of binding energy is the largest and structure is the most stable of TiN, followed by SiO₂ and Al₂O₃. The absolute values of binding energy for MnS, Cu₂O, CuO and FeO are low, the chemical bonds between atoms are weak, and the structures are relatively unstable. The band structure analysis shows that Al₂O₃, CaO, MgO, SiO₂, AlN, MgAl₂O₄, Ca₂SiO₄ and CaAl₄O₇ belong to insulating materials, Cu₂O, CaS and MnS belong to semiconductor materials, FeO, CuO, FeS and TiN belong to conductor materials. The results of elastic properties calculation show that the elastic modulus and hardness of TiN are the largest, which are 517.70 GPa and 31.77 GPa, respectively, indicating that TiN inclusions are brittle inclusions with high rigidity and strong resistance to deformation or failure. The elastic modulus and hardness of Cu₂O are the smallest, which are 25.06 GPa and 0.24 GPa, respectively, indicating that Cu₂O is plastic inclusion. The elastic modulus and hardness of composite non-metallic inclusion CaAl₄O₇ are 124.58 GPa and 5.52 GPa, respectively, and plastic deformation ability is relatively poor, which are semi-plastic inclusion. The results of G/B (the ratio of bulk modulus to shear modulus) and Poisson's ratio show that the deviation of G/B value for SiO₂ from 0.57 is the largest, and the Poisson's ratio is the smallest, which is 0.02, the inclusion is brittle. The maximum Poisson's ratio of Cu₂O is 0.46, combined with its elastic modulus and hardness, its elastic properties are better. The results provide theoretical basis and data support for the reasonable control of non-metallic inclusions in steel.

Key words： non-metallic inclusion crystal structure property electronic property mechanical property first principle

Received: 28 September 2023

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	Articles by authors
	JU Liying
	GU Shaopeng
	TAN Min
	LI Tao
	MENG Qian
	YANG Zhinan

Cite this article:

JU Liying,GU Shaopeng,TAN Min等. First principle calculation of non-metallic inclusions properties in steel[J]. China Metallurgy, 2024, 34(2): 69-82.

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http://www.zgyj.ac.cn/EN/10.13228/j.boyuan.issn1006-9356.20230594 OR http://www.zgyj.ac.cn/EN/Y2024/V34/I2/69

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