Investigation of the structural, electronic and mechanical properties of CaO–SiO<sub>2</sub> compound particles in steel based on density functional theory

Chao Gu; Ziyu Lyu; Qin Hu; Yanping Bao

doi:10.1007/s12613-022-2588-z

Volume 30 Issue 4

Apr. 2023

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Article Navigation > International Journal of Minerals, Metallurgy and Materials > 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

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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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Research Article

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

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Corresponding authors:
Chao Gu E-mail: guchao@ustb.edu.cn

Yanping Bao E-mail: baoyp@ustb.edu.cn
Received: 27 October 2022; Revised: 13 December 2022; Accepted: 14 December 2022; Available online: 16 December 2022

Abstract

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.
- CaO–SiO₂;
- density functional theory;
- structural property;
- electronic property;
- mechanical property

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[1]	L. Wang, B. Song, Z.B. Yang, et al., Effects of Mg and La on the evolution of inclusions and microstructure in Ca–Ti treated steel, Int. J. Miner. Metall. Mater., 28(2021), No. 12, p. 1940. doi: 10.1007/s12613-021-2285-3
[2]	H. Feng, P.C. Lu, H.B. Li, and Z.H. Jiang, Effect of Mg pretreatment and Ce addition on cleanliness and inclusion evolution in high-nitrogen stainless bearing steels, Metall. Mater. Trans. B, 53(2022), No. 2, p. 864. doi: 10.1007/s11663-021-02409-x
[3]	J.J. Wang, L.F. Zhang, G. Cheng, Q. Ren, and Y. Ren, Dynamic mass variation and multiphase interaction among steel, slag, lining refractory and nonmetallic inclusions: Laboratory experiments and mathematical prediction, Int. J. Miner. Metall. Mater., 28(2021), No. 8, p. 1298. doi: 10.1007/s12613-021-2304-4
[4]	Q. Zhao, X.H. Mei, L. Gao, et al., Fundamental research on fluorine-free ladle furnace slag for axle steel of electric multiple unit vehicles, Metals, 11(2021), No. 12, art. No. 1973. doi: 10.3390/met11121973
[5]	C.S. Liu, Y. Kacar, B. Webler, and P.C. Pistorius, Chemical composition modification of inclusions in steels by controlled Ca treatment, Metall. Mater. Trans. B, 52(2021), No. 5, p. 2837. doi: 10.1007/s11663-021-02287-3
[6]	W. Liu, S.F. Yang, J.S. Li, F. Wang, and H.B. Yang, Numerical model of inclusion separation from liquid metal with consideration of dissolution in slag, J. Iron Steel Res. Int., 26(2019), No. 11, p. 1147. doi: 10.1007/s42243-018-0212-2
[7]	W.S. Wang, H.Y. Zhu, M.M. Song, J.L. Li, and Z.L. Xue, Effect of ferromanganese additions on non-metallic inclusion characteristics in TRIP steel, J. Iron Steel Res. Int., 29(2022), No. 9, p. 1464. doi: 10.1007/s42243-022-00768-6
[8]	M. Ashizuka, Y. Aimoto, and T. Okuno, Mechanical properties of sintered silicate crystals (Part 1), J. Ceram. Soc. Jpn, 97(1989), No. 1125, p. 544. doi: 10.2109/jcersj.97.544
[9]	Q.X. Jiang, V.M. Bertolo, V.A. Popovich, J. Sietsma, and C.L. Walters, Relating matrix stress to local stress on a hard microstructural inclusion for understanding cleavage fracture in high strength steel, Int. J. Fract., 232(2021), No. 1, p. 1. doi: 10.1007/s10704-021-00587-y
[10]	W. Xiao, Y.P. Bao, C. Gu, et al., Ultrahigh cycle fatigue fracture mechanism of high-quality bearing steel obtained through different deoxidation methods, Int. J. Miner. Metall. Mater., 28(2021), No. 5, p. 804. doi: 10.1007/s12613-021-2253-y
[11]	D. Spriestersbach, P. Grad, and E. Kerscher, Influence of different non-metallic inclusion types on the crack initiation in high-strength steels in the VHCF regime, Int. J. Fatigue, 64(2014), p. 114. doi: 10.1016/j.ijfatigue.2014.03.003
[12]	S.A. Ayoub and J.B. Lagowski, Optimizing the performance of the bulk heterojunction organic solar cells based on DFT simulations of their interfacial properties, Mater. Des., 156(2018), p. 558. doi: 10.1016/j.matdes.2018.07.016
[13]	X.G. Gong, W.W. Xu, C. Cui, et al., Exploring alloying effect on phase stability and mechanical properties of γ″-Ni₃Nb precipitates with first-principles calculations, Mater. Des., 196(2020), art. No. 109174. doi: 10.1016/j.matdes.2020.109174
[14]	J. Hui, X.Y. Zhang, T. Liu, W.G. Liu, and B. Wang, First-principles calculation of twin boundary energy and strength/embrittlement in hexagonal close-packed titanium, Mater. Des., 213(2022), art. No. 110331. doi: 10.1016/j.matdes.2021.110331
[15]	B. Zhang, J.S. Xiao, S.Q. Jiao, and H.M. Zhu, Thermodynamic and thermoelectric properties of titanium oxycarbide with metal vacancy, Int. J. Miner. Metall. Mater., 29(2022), No. 4, p. 787. doi: 10.1007/s12613-022-2421-8
[16]	M.I. Khan, H. Arshad, M. Rizwan, et al., Investigation of structural, electronic, magnetic and mechanical properties of a new series of equiatomic quaternary Heusler alloys CoYCrZ (Z = Si, Ge, Ga, Al): A DFT study, J. Alloys Compd., 819(2020), art. No. 152964. doi: 10.1016/j.jallcom.2019.152964
[17]	A.J. Cinthia, G.S. Priyanga, R. Rajeswarapalanichamy, and K. Iyakutti, Structural, electronic and mechanical properties of alkaline earth metal oxides MO (M = Be, Mg, Ca, Sr, Ba), J. Phys. Chem. Solids, 79(2015), p. 23. doi: 10.1016/j.jpcs.2014.10.021
[18]	S.A. Dar, V. Srivastava, U.K. Sakalle, and G. Pagare, Insight into structural, electronic, magnetic, mechanical, and thermodynamic properties of actinide perovskite BaPuO₃, J. Supercond. Nov. Magn., 31(2018), No. 10, p. 3201. doi: 10.1007/s10948-018-4574-2
[19]	X.J. Liu, J.C. Yang, F. Zhang, X.Y. Fu, H.W. Li, and C.Q. Yang, Experimental and DFT study on cerium inclusions in clean steels, J. Rare Earths, 39(2021), No. 4, p. 477. doi: 10.1016/j.jre.2020.07.021
[20]	S.J. Edrees, M.M. Shukur, and M.M. Obeid, First-principle analysis of the structural, mechanical, optical and electronic properties of wollastonite monoclinic polymorph, Comput. Condens. Matter, 14(2018), p. 20. doi: 10.1016/j.cocom.2017.12.004
[21]	P. Rejmak, J.S. Dolado, M.A.G. Aranda, and A. Ayuela, First-principles calculations on polymorphs of dicalcium silicate–Belite, a main component of Portland cement, J. Phys. Chem. C, 123(2019), No. 11, p. 6768. doi: 10.1021/acs.jpcc.8b10045
[22]	C.W. Bale, P. Chartrand, S.A. Degterov, et al., FactSage thermochemical software and databases, Calphad, 26(2002), No. 2, p. 189. doi: 10.1016/S0364-5916(02)00035-4
[23]	C. Remy, D. Andrault, and M. Madon, High-temperature, high-pressure X-ray investigation of dicalcium silicate, J. Am. Ceram. Soc., 80(1997), No. 4, p. 851.
[24]	K. Sasaki, H. Ishida, Y. Okada, and T. Mitsuda, Highly reactive β-dicalcium silicate: V, influence of specific surface area on hydration, J. Am. Ceram. Soc., 76(1993), No. 4, p. 870. doi: 10.1111/j.1151-2916.1993.tb05308.x
[25]	H. Toraya and S. Yamazaki, Simulated annealing structure solution of a new phase of dicalcium silicate Ca₂SiO₄ and the mechanism of structural changes from α-dicalcium silicate hydrate to $ {\text α}_{\rm{L }}{\text{'}} $-dicalcium silicate via the new phase, Acta Crystallogr. Sect. B, 58(2002), No. 4, p. 613. doi: 10.1107/S0108768102005189
[26]	W.M. Kriven, Possible alternative transformation tougheners to zirconia: Crystallographic aspects, J. Am. Ceram. Soc., 71(1988), No. 12, p. 1021. doi: 10.1111/j.1151-2916.1988.tb05786.x
[27]	Y.V. Seryotkin, E.V. Sokol, and S.N. Kokh, Natural pseudowollastonite: Crystal structure, associated minerals, and geological context, Lithos, 134-135(2012), p. 75. doi: 10.1016/j.lithos.2011.12.010
[28]	T. Gasparik, K. Wolf, and C.M. Smith, Experimental determination of phase relations in the CaSiO₃ system from 8 to 15 GPa, Am. Mineral., 79(1994), p. 1219.
[29]	S. Milani, D. Comboni, P. Lotti, et al., Crystal structure evolution of CaSiO₃ polymorphs at earth’s mantle pressures, Minerals, 11(2021), No. 6, art. No. 652. doi: 10.3390/min11060652
[30]	A.E. Zadov, V.M. Gazeev, N.N. Pertsev, et al., Discovery and investigation of a natural analog of calcio-olivine (γ-Ca₂SiO₄), Dokl. Earth Sci., 423(2008), No. 2, p. 1431. doi: 10.1134/S1028334X08090237
[31]	M.D. Segall, P.J.D. Lindan, M.J. Probert, et al., First-principles simulation: Ideas, illustrations and the CASTEP code, J. Phys. Condens. Matter, 14(2002), No. 11, p. 2717. doi: 10.1088/0953-8984/14/11/301
[32]	J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett., 77(1996), No. 18, p. 3865. doi: 10.1103/PhysRevLett.77.3865
[33]	C.C. Qi, D. Spagnoli, and A. Fourie, Structural, electronic, and mechanical properties of calcium aluminate cements: Insight from first-principles theory, Constr. Build. Mater., 264(2020), art. No. 120259. doi: 10.1016/j.conbuildmat.2020.120259
[34]	Y.Y. Zhang, X. Liu, Z.H. Xiong, and Z.G. Zhang, Compressional behavior of MgCr₂O₄ spinel from first-principles simulation, Sci. China Earth Sci., 59(2016), No. 5, p. 989. doi: 10.1007/s11430-016-5269-9
[35]	S.K. Saravana Karthikeyan, P. Santhoshkumar, Y.C. Joe, et al., Understanding of the elastic constants, energetics, and bonding in dicalcium silicate using first-principles calculations, J. Phys. Chem. C, 122(2018), No. 42, p. 24235. doi: 10.1021/acs.jpcc.8b06630
[36]	W. Eysel and T. Hahn, Polymorphism and solid solution of Ca₂GeO₄ and Ca₂SiO₄, Z. Krist. Cryst. Mater., 131(1970), No. 1-6, p. 322. doi: 10.1524/zkri.1970.131.16.322
[37]	M.Y. Chen, Z.G. Xia, M.S. Molokeev, and Q.L. Liu, Structural phase transformation and luminescent properties of Ca_(2–x)Sr_xSiO₄: Ce³⁺ orthosilicate phosphors, Inorg. Chem., 54(2015), No. 23, p. 11369. doi: 10.1021/acs.inorgchem.5b01955
[38]	A.M. Ll'Inets, Y.A. Malinovskii, and N.N. Nevskii, Crystal structure of the rhombohedral modification of tricalcium silicate Ca₃SiO₅, Sov. Phys. Dokl., 20(1985), p. 191.
[39]	I. Kusachi, C. Henmi, A. Kawahara, and K. Henmi, The structure of rankinite, Mineral. J., 8(1975), No. 1, p. 38. doi: 10.2465/minerj.8.38
[40]	H. Manzano, J.S. Dolado, and A. Ayuela, Structural, mechanical, and reactivity properties of tricalcium aluminate using first-principles calculations, J. Am. Ceram. Soc., 92(2009), No. 4, p. 897. doi: 10.1111/j.1551-2916.2009.02963.x
[41]	X. Gao, W.T. Zhang, X.M. Wang, X. Huang, and Z. Zhao, Charge compensation effects of alkali metal ions M⁺ (Li⁺, Na⁺, K⁺) on luminescence enhancement in red-emitting Ca₃Si₂O₇: Eu³⁺ phosphors, J. Alloys Compd., 893(2022), art. No. 162265. doi: 10.1016/j.jallcom.2021.162265
[42]	I. Razumovskii, B. Bokstein, A. Logacheva, I. Logachev, and M. Razumovsky, Cohesive strength and structural stability of the Ni-based superalloys, Materials, 15(2021), No. 1, art. No. 200. doi: 10.3390/ma15010200
[43]	Y. Kitagawa, J. Ueda, K. Fujii, et al., Site-selective Eu³⁺ luminescence in the monoclinic phase of YSiO₂N, Chem. Mater., 33(2021), No. 22, p. 8873. doi: 10.1021/acs.chemmater.1c03139
[44]	I. Petousis, D. Mrdjenovich, E. Ballouz, et al., High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials, Sci. Data, 4(2017), art. No. 160134. doi: 10.1038/sdata.2016.134
[45]	Y. Tao, Y.D. Mu, W.Q. Zhang, and F.Z. Wang, Screening out reactivity-promoting candidates for γ-Ca₂SiO₄ carbonation by first-principles calculations, Front. Mater., 7(2020), art. No. 299. doi: 10.3389/fmats.2020.00299
[46]	F. Mouhat and F.X. Coudert, Necessary and sufficient elastic stability conditions in various crystal systems, Phys. Rev. B, 90(2014), No. 22, art. No. 224104. doi: 10.1103/PhysRevB.90.224104
[47]	S. Chandrasekar and S. Santhanam, A calculation of the bulk modulus of polycrystalline materials, J. Mater. Sci., 24(1989), No. 12, p. 4265. doi: 10.1007/BF00544497
[48]	Z.M. Sun, S. Li, R. Ahuja, and J.M. Schneider, Calculated elastic properties of M₂AlC (M = Ti, V, Cr, Nb, and Ta), Solid State Commun., 129(2004), No. 9, p. 589. doi: 10.1016/j.ssc.2003.12.008
[49]	N.I. Demidenko and A.P. Stetsovskii, Correlation between elastic properties of wollastonite-based materials and sintering temperature, Glass Ceram., 60(2003), No. 7, p. 217.
[50]	K. Velez, S. Maximilien, D. Damidot, G. Fantozzi, and F. Sorrentino, Determination by nanoindentation of elastic modulus and hardness of pure constituents of Portland cement clinker, Cem. Concr. Res., 31(2001), No. 4, p. 555. doi: 10.1016/S0008-8846(00)00505-6
[51]	S. Abraham, R. Bodnar, J. Raines, and Y.F. Wang, Inclusion engineering and metallurgy of calcium treatment, J. Iron Steel Res. Int., 25(2018), No. 2, p. 133. doi: 10.1007/s42243-018-0017-3
[52]	L. Holappa and O. Wijk, Inclusion engineering, [in] S. Seetharaman, ed., Treatise on Process Metallurgy, Elsevier, Amsterdam, 2014, p. 347.
[53]	A. Costa e Silva, Thermodynamic aspects of inclusion engineering in steels, Rare Met., 25(2006), No. 5, p. 412. doi: 10.1016/S1001-0521(06)60077-6
[54]	U. Karr, Y. Sandaiji, R. Tanegashima, et al., Inclusion initiated fracture in spring steel under axial and torsion very high cycle fatigue loading at different load ratios, Int. J. Fatigue, 134(2020), art. No. 105525. doi: 10.1016/j.ijfatigue.2020.105525
[55]	D.P. Fairchild, D.G. Howden, and W.T. Clark, The mechanism of brittle fracture in a microalloyed steel: Part I. Inclusion-induced cleavage, Metall. Mater. Trans. A, 31(2000), No. 3, p. 641. doi: 10.1007/s11661-000-0007-4
[56]	C. Gu, W.Q. Liu, J.H. Lian, and Y.P. Bao, In-depth analysis of the fatigue mechanism induced by inclusions for high-strength bearing steels, Int. J. Miner. Metall. Mater., 28(2021), No. 5, p. 826. doi: 10.1007/s12613-020-2223-9
[57]	C. Przybyla, R. Prasannavenkatesan, N. Salajegheh, and D.L. McDowell, Microstructure-sensitive modeling of high cycle fatigue, Int. J. Fatigue, 32(2010), No. 3, p. 512. doi: 10.1016/j.ijfatigue.2009.03.021
[58]	C. Gu, J.H. Lian, Y.P. Bao, and S. Münstermann, Microstructure-based fatigue modelling with residual stresses: Prediction of the microcrack initiation around inclusions, Mater. Sci. Eng. A, 751(2019), p. 133. doi: 10.1016/j.msea.2019.02.058
[59]	C. Gu, J.H. Lian, Y.P. Bao, Q.G. Xie, and S. Münstermann, Microstructure-based fatigue modelling with residual stresses: Prediction of the fatigue life for various inclusion sizes, Int. J. Fatigue, 129(2019), art. No. 105158. doi: 10.1016/j.ijfatigue.2019.06.018