Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Zhang, Shengfu; Zhang, Xi; Peng, Haijun; Li, Wen; Qiu, Guibao; Hu, Meilong; Bai, Chenguang

doi:10.2355/isijinternational.54.734

Cited by 56 publications

(19 citation statements)

References 32 publications

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“…The results reported by Li et al 41) indicate the Ti prefers to form TiO 2 -like clusters and there is a small increase in polymerisation. In contrast, results reported by Zhang et al 40) support the formation of TiO 6 octahedra (i.e., Ti acts as a network breaker). In the case where Ti 4 + additions increase polymerisation, the reductions in viscosity have been attributed to the Ti-O bond being weaker than the Si-O bond (Si-O > Al-O > Ti-O > Ca-O).…”

Section: Effect Of Tio 2 On Structurementioning

confidence: 63%

“…11,30,32,39) There are three possible ways TiO 2 can modify the slag structure, namely (i) Ti 4 + is incorporated into the SiO 4 network (ii) Ti acts as a network breaker (by adopting coordination of 5-or 6-) and (iii) by forming TiO 2 -like structures (clusters). 40) There is some dispute which is the dominant mechanism in the geological literature and recent publications are equally inconclusive. The results reported by Li et al 41) indicate the Ti prefers to form TiO 2 -like clusters and there is a small increase in polymerisation.…”

Section: Effect Of Tio 2 On Structurementioning

confidence: 99%

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Structure and Properties of Slags Used in the Continuous Casting of Steel: Part 2 Specialist Mould Powders

Mills

2016

ISIJ International

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In Part 1, the thermo-physical properties of conventional mould slags used in the continuous casting of steel were reviewed. In Part 2, the properties of mould slags used in specialised continuous casting are collated and examined. The following types of slag have been studied (i) Fluoride-free (ii) Carbon-free (iii) non-Newtonian slags used to cast (iv) high Al steels (v) Ti-stabilised stainless steels (vi) thin-slabs at high speeds and (vii) round billets. The casting problems encountered with each type of slag are outlined and the characteristics of the developed slags described. The empirical rules developed for conventional casting apply to these specialised continuous casting covered here. So values of the viscosity, break temperature and fraction crystalline phase are determined by the mould dimensions, casting conditions and steel grade. Consequently, much of these data were produced in "New powder versus Conventional powder" and tend to have similar property values. However, some systematic studies have been carried out but there are no published values of the density, surface tension and thermal conductivity.The use of non-Newtonian slags provides a new method of improving steel cleanliness and many of the casting problems encountered in the casting of high Al steels have been reduced using calcium aluminate -based slags; however, some further developments are still needed in both cases.

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Section: Effect Of Tio 2 On Structurementioning

confidence: 63%

Section: Effect Of Tio 2 On Structurementioning

confidence: 99%

Structure and Properties of Slags Used in the Continuous Casting of Steel: Part 2 Specialist Mould Powders

Mills

2016

ISIJ International

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“…However, the former performed simulations with deposition under 0 • , 30 • , 50 • and 70 • exhibit a small size in lateral dimension of 7 × 8 nm 2 ; therefore, here the results will be compared to structures grown on a substrate area of 30 × 20 nm 2 . In addition, the impact of using different interaction potentials will be analyzed here, namely the potentials from Matsui et al [9] and Zhang et al [10]. The latter has the advantage, that it can be combined with potentials for other materials, e.g., SiO 2 , from the same publication, as was performed in [5].…”

Section: Methodsmentioning

confidence: 99%

“…Here, the first layer grown by serial bi-deposition is performed for two different substrate areas of 16 × 7 nm 2 and 30 × 20 nm 2 , while the growth of the second layer is repeatedly simulated for the one with 16 × 7 nm 2 . The interaction potential from Zhang et al [10] is used here. The substrate temperature is also assumed to be at 300 K.…”

Section: Methodsmentioning

confidence: 99%

Statistical Analysis on the Structural Size of Simulated Thin Film Growth with Molecular Dynamics for Glancing Angle Incidence Deposition

et al. 2021

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For the purpose of a deeper understanding of thin film growth, in the last two decades several groups developed models for simulation on the atomistic scale. Models using molecular dynamics as their simulation method already give results comparable to experiments, however statistical analysis of the simulations themselves are lacking so far, reasoned by the limits imposed by the computational power and parallelization that can only be used in lateral dimensions. With advancements of software and hardware, an increase in simulation speed by a factor of up to 10 can be reached. This allows either larger structures and/or more throughput of the simulations. The paper analyses the significance of increasing the structure size in lateral dimensions and also the repetition of simulations to gain more insights into the statistical fluctuation contained in the simulations and how well the coincidence with the experiment is. For that, glancing angle incidence deposition (GLAD) coatings are taken as an example. The results give important insights regarding the used interaction potential, the structure size and resulting important differences for the density, surface morphology, roughness and anisotropy. While larger structures naturally can reproduce the real world in more detail, the results show which structure sizes are needed for these aspects without wasting computational resources.

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“…The influences of Al 2 O 3 on the distribution of three kinds of [25] proposed that the disparity between The degree of polymerization is always described by the Q n , which is related to the properties in slag (n means the number of bridging oxygens within a tetrahedron). The influence of Al 2 O 3 content on the proportion of Q n for Si and Al are shown in Fig.…”

Section: Distribution Of Bridging Oxygen and Non-bridging Oxygenmentioning

confidence: 99%

Molecular Dynamics Simulation on the Influence of Al2O3 on the Slag Structure at 1873 K

Liu

Bai

et al. 2015

Materials Today: Proceedings

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The influence of Al 2 O 3 on the structure of the CaO-SiO 2 -Al 2 O 3 -10.00 wt.% MgO slag has been investigated by the molecular dynamics simulation at 1873 K. With the increase of the Al 2 O 3 content, the average coordination numbers in CN Si-Si and CN Al-Si , decrease while those in CN Si-Al and CN Al-Al increase, meaning that more [SiO 4 ] and [AlO 4 ] tetrahedrons are surrounded by [AlO 4 ] tetrahedron. The bridging oxygen, classified into Si-O-Si, Al-O-Al and Si-O-Al, is preferentially localized in Si-O-Al. The Al-O-Al/Al is much smaller than Al-O-Si/Al, showing that Al-O-Si bond is more stable than Al-O-Al bond. For the Q n of Al and Si, the addition of the Al 2 O 3 can promote the transformation of the simple polymers, such as Q 0 , Q 1 and Q 2 , into complicated polymers, Q 3 and Q 4 . The measure of the de-polymerization for the slag, NBO/T, drops rapidly from 1.68 down to 0.89, and the calculated viscosity increases from 0.19 up to 0.61 Pa s.

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Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Cited by 56 publications

References 32 publications

Structure and Properties of Slags Used in the Continuous Casting of Steel: Part 2 Specialist Mould Powders

Structure and Properties of Slags Used in the Continuous Casting of Steel: Part 2 Specialist Mould Powders

Statistical Analysis on the Structural Size of Simulated Thin Film Growth with Molecular Dynamics for Glancing Angle Incidence Deposition

Molecular Dynamics Simulation on the Influence of Al2O3 on the Slag Structure at 1873 K

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