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Volume 30 Issue 4
Apr.  2023
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文章导航 >  矿物冶金与材料学报（英文）  > 2023  >  30(4): 744-755
Chao Gu, Ziyu Lyu, Qin Hu,  and Yanping Bao, Investigation of the structural, electronic and mechanical properties of CaO–SiO2 compound particles in steel based on density functional theory, Int. J. Miner. Metall. Mater., 30(2023), No. 4, pp. 744-755. https://doi.org/10.1007/s12613-022-2588-z
Cite this article as:
Chao Gu, Ziyu Lyu, Qin Hu,  and Yanping Bao, Investigation of the structural, electronic and mechanical properties of CaO–SiO2 compound particles in steel based on density functional theory, Int. J. Miner. Metall. Mater., 30(2023), No. 4, pp. 744-755. https://doi.org/10.1007/s12613-022-2588-z
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研究论文

基于密度泛函理论的钢中CaO-SiO2复合夹杂物的结构、电子和机械性能研究

  • 1)

    北京科技大学钢铁冶金新技术国家重点实验室，北京 100083，中国

  • 2)

    北京科技大学北京材料基因工程高精尖创新中心，北京 100083，中国

  • 通讯作者:

    顾超    E-mail: guchao@ustb.edu.cn

    包燕平    E-mail: baoyp@ustb.edu.cn

文章亮点

  • (1) 利用密度泛函理论对CaO–SiO2体系中不同夹杂物的结构、电子和力学性质进行了全面研究
  • (2) 计算了CaO–SiO2体系中8种相的晶体结构，与实验结果吻合良好
  • (3) 计算并比较了不同CaO–SiO2夹杂物的内聚能和形成能
  • (4) 计算了CaO–SiO2体系中8种夹杂物的力学性能，为进一步研究其对断裂等行为的影响提供了坚实的基础。
  • CaO–SiO2是液态钢中常见的一系列氧化物夹杂，常作为裂纹源对钢的力学性能产生严重的影响。然而，由于夹杂物尺寸较小，且在钢中出现的随机性，通过实验对其性能进行研究难度较大。为解决目前夹杂物性能数据库不全的问题，本研究基于第一原理密度泛函理论，对钢中不同的CaO–SiO2复合夹杂物性质进行了深入的研究。首先通过热力学计算确定了CaO–SiO2夹杂物体系中可能存在的相，包括γ-C2S、α'L-C2S、α'H-C2S、β-C2S、C3S2、C3S、CS和Ps-CS。结果表明，计算的该8种相的晶体结构与实验结果吻合良好。根据计算的形成能，该8种相都是稳定的，其中γ-C2S是最稳定的。O原子对这些相的反应性贡献最大。8种相的杨氏模量在100.63–132.04 GPa的范围内，泊松比在0.249–0.281的范围内。该研究全面阐明了CaO–SiO2体系中不同夹杂物的性能，完善了相应的性能数据库，为抗断裂钢中夹杂物设计及行为预测提供了基础。
    • Research Article

    Investigation of the structural, electronic and mechanical properties of CaO–SiO2 compound particles in steel based on density functional theory

    + Author Affiliations
      Abstract
    • CaO–SiO2 compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO2 system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO2 compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate (γ-C2S), alpha-prime (L) dicalcium silicate (${\text α\,}_{\rm{L }}{'} $-C2S), alpha-prime (H) dicalcium silicate (${\text α\,}_{\rm{H }}{'} $-C2S), alpha dicalcium silicate (α-C2S), rankinite (C3S2), hatrurite (C3S), wollastonite (CS), and pseudo-wollastonite (Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of 0.249–0.281. This study provided further understanding concerning the CaO–SiO2 compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.
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