Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory

作     者：Chao Gu Ziyu Lyu Qin Hu Yanping Bao Chao Gu;Ziyu Lyu;Qin Hu;Yanping Bao

作者机构：State Key Laboratory of Advanced MetallurgyUniversity of Science and Technology BeijingBeijing 100083China Beijing Advanced Innovation Center for Materials Genome EngineeringUniversity of Science and Technology BeijingBeijing 100083China 

出 版 物：《International Journal of Minerals,Metallurgy and Materials》 (矿物冶金与材料学报（英文版）)

年 卷 期：2023年第30卷第4期

页      面：744-755页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (No. 52174297) Fundamental Research Funds for the Central Universities (No. FRF-TP-20026A1) the special grade of China Postdoctoral Science Foundation (No. 2021T140050) supported by USTB MatCom of Beijing Advanced Innovation Center for Materials Genome Engineering 

主　　题：CaO–SiO_(2) density functional theory structural property electronic property mechanical property 

摘      要：CaO–SiO_(2)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–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)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(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(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 of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.