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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摘要采用第一性原理研究了钢中非金属夹杂物的晶体结构性能、电子性能和力学性能,从微观角度评价了非金属夹杂物的结构稳定性,揭示了非金属夹杂物对钢材力学性能的影响规律。结果表明,所分析夹杂物中,TiN的结合能绝对值最大、结构最稳定,其次为SiO₂和Al₂O₃;MnS、Cu₂O、CuO和FeO的结合能绝对值较低,原子间化学键较弱,结构相对不稳定。能带结构分析表明,Al₂O₃、CaO、MgO、SiO₂、AlN、MgAl₂O₄、Ca₂SiO₄、CaAl₄O₇属于绝缘材料,Cu₂O、CaS、MnS属于半导体材料,FeO、CuO、FeS、TiN属于导体材料。弹性性能计算结果表明,TiN的弹性模量和硬度值最大,分别为517.70 GPa和31.77 GPa,表明TiN夹杂物刚性大,抵抗变形或破坏的能力较强,属脆性夹杂物;Cu₂O的弹性模量和硬度值最小,分别为25.06 GPa和0.24 GPa,属塑性夹杂物;复合非金属夹杂物CaAl₄O₇弹性模量和硬度值分别为124.58 GPa和5.52 GPa,塑性变形能力相对较差,属半塑性夹杂物。G/B(体积模量与剪切模量的比值)和泊松比结果表明,SiO₂的G/B值偏离0.57最多,泊松比最小,为0.02,夹杂物脆性严重。Cu₂O的泊松比最大为0.46,结合其弹性模量与硬度值可知,其弹性性能较好。研究结果为钢中非金属夹杂物的合理控制提供了理论依据和数据支撑。

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关键词 ：非金属夹杂物, 晶体结构性能, 电子性能, 力学性能, 第一性原理

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

收稿日期: 2023-09-28

基金资助:国家重点研发计划资助项目(2021YFB3703500); 2021年度河北省引进留学人员资助项目(C20210309); 唐山市科技创新团队培养计划项目-唐山市高品质洁净钢基础创新团队(21130209D)

通讯作者: 李涛(1984—), 男, 博士, 教授; E-mail: litao@ncst.edu.cn

作者简介: 琚立颖(1988—), 女, 博士生, 实验师; E-mail: july@ncst.edu.cn

引用本文:

琚立颖, 谷少鹏, 谭敏, 李涛, 孟倩, 杨志南. 钢中非金属夹杂物性质第一性原理计算[J]. 中国冶金, 2024, 34(2): 69-82. JU Liying, GU Shaopeng, TAN Min, LI Tao, MENG Qian, YANG Zhinan. 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/CN/10.13228/j.boyuan.issn1006-9356.20230594 或 http://www.zgyj.ac.cn/CN/Y2024/V34/I2/69

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