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Metals
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Thermodynamic Modeling of Metallurgical Processes
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Thermodynamic Modeling of Metallurgical Processes

A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".

Deadline for manuscript submissions: closed (31 August 2021) | Viewed by 16763

Special Issue Editors

Dr. Minkyu Paek

E-Mail Website
Guest Editor
Department of Chemical and Metallurgical Engineering, Aalto University, Espoo, Finland
Interests: thermodynamic modeling; process simulation of pyrometallurgical process; hydrogen reduction kinetics; steelmaking process; recycling of industrial waste
Special Issues, Collections and Topics in MDPI journals
Dr. Hongyeun Kim

E-Mail Website
Guest Editor
Department of Materials Science and Engineering, The Pennsylvania State University, USA
Interests: Thermodynamic modeling; hardness modeling; crystal plasticity; grain boundary; materials design

Special Issue Information

Dear Colleagues,

Thermodynamic modeling is important, especially for the design of metallurgical processes. In many industrial processes, the operational efficiency and product quality have been strictly related to the operators’ experience; however, the optimum condition can now be found better by applying the increased computational capacity. Many technological problems will be solved by the thermodynamic modeling approach, because the critical assessment in the multicomponent systems enables us to provide the useful thermodynamic knowledge on the complicated chemical reactions in the various metallurgical processes.

This Special Issue invites research that contributes to thermodynamic modeling of metallic systems integrated with critical experiments or aided by first-principles calculations. In particular, thermodynamic applications, including pyrometallurgy, extractive metallurgy, and electrochemical processes, are encouraged. Research may address but is not limited to the area below:

  1. Refining of liquid steel and alloys;
  2. Extraction of valued metals from industrial wastes;
  3. Solid-phase equilibria and phase transformation of alloy systems;
  4. Process simulation based on thermodynamic calculation;
  5. Experimental and computational studies that investigate chemical and physical properties of alloys and compounds.

Dr. Minkyu Paek
Dr. Hongyeun Kim
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Metals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Thermodynamic assessment
  • Phase diagram
  • Thermodynamic database
  • Critical experiment
  • Steelmaking
  • Inclusion metallurgy
  • Alloy design
  • Extraction of valued metals
  • First-principles calculation

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Published Papers (6 papers)

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Research

16 pages, 3091 KiB  
Article
Thermodynamic Analysis and Experimental Investigation of Al and F Removal from Sulfuric Acid Leachate of Spent LiFePO4 Battery Powder
by Yafei Jie, Shenghai Yang, Pengfei Shi, Di Chang, Gang Fang, Caixuan Mo, Jiang Ding, Zhiqiang Liu, Yanqing Lai and Yongming Chen
Metals 2021, 11(10), 1641; https://doi.org/10.3390/met11101641 - 15 Oct 2021
Cited by 12 | Viewed by 2635
Abstract
The co-precipitation thermodynamics of the Li+–Fe2+/Fe3+–Al3+–F−–SO42−–PO43−–H2O system at 298 K is studied, aiming to understand the precipitation characteristics. Based on the principle of simultaneous equilibrium [...] Read more.
The co-precipitation thermodynamics of the Li+–Fe2+/Fe3+–Al3+–F−–SO42−–PO43−–H2O system at 298 K is studied, aiming to understand the precipitation characteristics. Based on the principle of simultaneous equilibrium and the mass action law, the missing Ksp values of AlF3 and FeF3 were estimated. The results of thermodynamic calculation demonstrate that Al3+ and F− in the sulfuric acid leachate could be preferentially precipitated in the form of AlPO4 and FeF3 by the precise adjustment of the final pH value. Only a small amount of P and Fe was lost by the precipitation of Fe3(PO4)2·8H2O, FePO4, and Fe(OH)3 during the purification process. Controlling the oxidation of ferrous ions effectively is of critical significance for the loss reduction of P and Fe. Precipitation experiments at different pH value indicated that the concentration of Al3+ and F− in the leachate decreased as the final pH value rose from 3.05 to 3.90. When the final pH value was around 3.75, aluminum and fluoride ion impurities could be deeply purified, and the loss rate of phosphate ions and iron ions could be reduced as much as possible. Relevant research results can provide theoretical guidance for the purification of leachate in the wet recycling process of lithium-ion batteries. Full article
(This article belongs to the Special Issue Thermodynamic Modeling of Metallurgical Processes)
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15 pages, 3896 KiB  
Article
Kinetics Study on the Modification Process of Al2O3 Inclusions in High-Carbon Hard Wire Steel by Magnesium Treatment
by Xingqiang Xiong, Changrong Li, Zuobing Xi and Lu Chen
Metals 2021, 11(10), 1560; https://doi.org/10.3390/met11101560 - 29 Sep 2021
Cited by 1 | Viewed by 1490
Abstract
The aim of the experiment in this work is to modify the Al2O3 inclusions in high-carbon hard wire steel by magnesium treatment. The general evolution process of inclusions in steel is: Al2O3 → MgO·Al2O3 [...] Read more.
The aim of the experiment in this work is to modify the Al2O3 inclusions in high-carbon hard wire steel by magnesium treatment. The general evolution process of inclusions in steel is: Al2O3 → MgO·Al2O3(MA) → MgO. The unreacted core model was used to study the modification process of inclusions. The results show that the complete modification time (tf) of inclusions is significantly shortened by the increase of magnesium content in molten steel. For Al2O3 inclusions with radius of 1 μm and Mg content in the range of 0.0005–0.0055%, the modification time of Al2O3 inclusions to MA decreased from 755 s to 25 s, which was reduced by 730 s. For Al2O3 inclusions with a radius of 1.5 μm and Mg content in the range of 0.001–0.0035%, the Al2O3 inclusions were completely modified to MgO inclusions from 592 s to 55 s. The Mg content in the molten steel increased 3.4-fold, and the time for complete modification of inclusions was shortened by about 10-fold. With the increase of Al and O content in molten steel, the complete modification time increased slightly, but the change was small. At the same time, the larger the radius of the unmodified inclusion is, the longer the complete modification time is. The tf of Al2O3 inclusions with a radius of 1 μm when modified to MA is 191 s, and the tf of Al2O3 inclusions with a radius of 2 μm when modified to MA is 765 s. According to the boundary conditions and the parameters of the unreacted core model, the MgO content in inclusions with different radius is calculated. The experimental results are essentially consistent with the kinetic calculation results. Full article
(This article belongs to the Special Issue Thermodynamic Modeling of Metallurgical Processes)
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15 pages, 3070 KiB  
Article
Estimation of Iron Ore Pellet Softening in a Blast Furnace with Computational Thermodynamics
by Mikko Iljana, Eetu-Pekka Heikkinen and Timo Fabritius
Metals 2021, 11(10), 1515; https://doi.org/10.3390/met11101515 - 24 Sep 2021
Cited by 7 | Viewed by 3333
Abstract
In blast furnaces it is desirable for the burden to hold a lumpy packed structure at as high a temperature as possible. The computational thermodynamic software FactSage (version 7.2, Thermfact/CRCT, Montreal, Canada and GTT-Technologies, Aachen, Germany) was used here to study the softening [...] Read more.
In blast furnaces it is desirable for the burden to hold a lumpy packed structure at as high a temperature as possible. The computational thermodynamic software FactSage (version 7.2, Thermfact/CRCT, Montreal, Canada and GTT-Technologies, Aachen, Germany) was used here to study the softening behavior of blast furnace pellets. The effects of the main slag-forming components (SiO2, MgO, CaO and Al2O3) on liquid formation were estimated by altering the chemical composition of a commercial acid pellet. The phase equilibria for five-component FeO-SiO2-CaO-MgO-Al2O3 systems with constant contents for three slag-forming components were computed case by case and the results were used to estimate the formation of liquid phases. The main findings of this work suggested several practical means for the postponement of liquid formation at higher temperatures: (1) reducing the SiO2 content; (2) increasing the MgO content; (3) reducing the Al2O3 content; and (4) choosing suitable CaO contents for the pellets. Additionally, the olivine phase (mainly the fayalitic type) and its dissolution into the slag determined the amount of the first-formed slag, which formed quickly after the onset of softening. This had an important effect on the acid pellets, in which the amount of the first-formed slag varied between 10 and 40 wt.%, depending on the pellets’ SiO2 content. Full article
(This article belongs to the Special Issue Thermodynamic Modeling of Metallurgical Processes)
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15 pages, 2930 KiB  
Article
Thermodynamic Optimization of the Ternary Ga-Sn-Te System Using Modified Quasichemical Model
by Bhupendra Kumar, Manas Paliwal, Chandra Sekhar Tiwary and Min-Kyu Paek
Metals 2021, 11(9), 1363; https://doi.org/10.3390/met11091363 - 30 Aug 2021
Cited by 3 | Viewed by 2961
Abstract
Thermoelectric (TE) materials are of great interest to many researchers because they directly convert electric and thermal energy in a solid state. Various materials such as chalcogenides, clathrates, skutterudites, eutectic alloys, and intermetallic alloys have been explored for TE applications. The Ga-Sn-Te system [...] Read more.
Thermoelectric (TE) materials are of great interest to many researchers because they directly convert electric and thermal energy in a solid state. Various materials such as chalcogenides, clathrates, skutterudites, eutectic alloys, and intermetallic alloys have been explored for TE applications. The Ga-Sn-Te system exhibits promising potential as an alternative to the lead telluride (PbTe) based alloys, which are harmful to environments because of Pb toxicity. Therefore, in this study, thermodynamic optimization and critical evaluation of binary Ga-Sn, binary Sn-Te, and ternary Ga-Sn-Te systems have been carried out over the whole composition range from room temperature to above liquidus temperature using the CALPHAD method. It is observed that Sn-Te and Ga-Te liquids show the strong negative deviation from the ideal solution behavior. In contrast, the Ga-Sn liquid solution has a positive mixing enthalpy. These different thermodynamic properties of liquid solution were explicitly described using Modified Quasichemical Model (MQM) in the pair approximation. The asymmetry of ternary liquid solution in the Ga-Sn-Te system was considered by adopting the toop-like interpolation method based on the intrinsic property of each binary. The solid phase of SnTe was optimized using Compound Energy Formalism (CEF) to explain the high temperature homogeneity range, whereas solid solution, Body-Centered Tetragonal (BCT) was optimized using a regular solution model. Thermodynamic properties and phase diagram in the Ga-Sn-Te and its sub-systems were reproduced successfully by the optimized model parameters. Using the developed database, we also suggested several ternary eutectic compositions for designing TE alloy with improved properties. Full article
(This article belongs to the Special Issue Thermodynamic Modeling of Metallurgical Processes)
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13 pages, 2580 KiB  
Article
Study on Slag Forming Route of Dephosphorization in Combined Blown Converter
by Bin Zhu, Mingmei Zhu, Jie Luo, Xin Qiu, Yu Wang, Quanxin Zhang, Rongzhi Li and Bing Xie
Metals 2021, 11(8), 1160; https://doi.org/10.3390/met11081160 - 22 Jul 2021
Cited by 6 | Viewed by 2073
Abstract
In order to achieve the purpose of high-efficiency dephosphorization by single-slag method during the combined blown converter steelmaking process, the CaO-SiO2-FetO-MgO-MnO-P2O5 slag system was taken as the research object, and the slag-forming route of dephosphorization was [...] Read more.
In order to achieve the purpose of high-efficiency dephosphorization by single-slag method during the combined blown converter steelmaking process, the CaO-SiO2-FetO-MgO-MnO-P2O5 slag system was taken as the research object, and the slag-forming route of dephosphorization was studied. The effects of slag compositions on the liquidus and the contour map of phosphorus distribution ratios (recorded as Lp) were calculated by thermodynamics software FactSage, and then the theoretic slag-forming route of dephosphorization was obtained. The effects of slag compositions on dephosphorization rate and Lp were studied by a high-temperature experiment. Based on the results of the theoretic calculation and high-temperature experiment, the actual slag-forming route of dephosphorization by the single-slag process in the combined blown converter was obtained: The initial slag composition should be around 15.0%CaO-44.0%SiO2-41.0%FetO. The composition of high-efficiency dephosphorization slag should be around 50.8%CaO-24.2%SiO2-25%FetO. The final slag composition should be around 65.6%CaO-28.3%SiO2-6.1%FetO. After using the actual slag-forming route in the production, the dephosphorization rate was increased by 3.6%, and the consumption of slagging materials was reduced by 3.78 kg/t. Full article
(This article belongs to the Special Issue Thermodynamic Modeling of Metallurgical Processes)
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14 pages, 3043 KiB  
Article
Influence of Slag Composition on the Distribution Behavior of Cu between Liquid Sulfide and Cu-Containing Multicomponent Slag via Thermodynamic and Kinetic Assessment
by Seung-Hwan Shin and Sun-Joong Kim
Metals 2021, 11(1), 150; https://doi.org/10.3390/met11010150 - 14 Jan 2021
Cited by 3 | Viewed by 2735
Abstract
At present, copper smelting slag is not effectively recycled and is wasted. Copper smelting slag contains FexO at more than 40 mass%. For the utilization of copper slag as a Fe resource, it is necessary to separate the Cu in the [...] Read more.
At present, copper smelting slag is not effectively recycled and is wasted. Copper smelting slag contains FexO at more than 40 mass%. For the utilization of copper slag as a Fe resource, it is necessary to separate the Cu in the slag. For copper recycling from slag, FeS-based matte can be introduced to use sulfurization to concentrate Cu from the slag into the sulfide and finally recover the copper. In a previous paper, a kinetic model was developed to simulate the coupled reactions between the multicomponent slag and FeS-based matte by using previously reported thermodynamic data. Building on this work, we carried out equilibrium experiments to supplement the thermodynamic data used in the previously developed model. An empirical formula for the Cu2O activity coefficient of Cu2O-FeOX-CaO-MgO-SiO2-Al2O3 system slag was obtained. In addition, the effect of alumina content in the slag on the Cu2O activity coefficient in the slag was investigated. The model was also supplemented to account for MgO solubility. By the developed model and the industrial conditions, we investigated the effect of slag composition on the behavior of Cu between matte and Cu2O-FeOX-CaO-MgO-SiO2-Al2O3 system slag for the copper loss. Full article
(This article belongs to the Special Issue Thermodynamic Modeling of Metallurgical Processes)
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