Modeling Thermodynamic Systems and Optimizing 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: 15 April 2025 | Viewed by 5012

Special Issue Editor

School of Civil Aviation, Northwestern Polytechnical University, Xi’an 710072, China
Interests: computational thermodynamics; diffusion, phase transformation; extractive metallurgy; calphad
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metals and metallic materials have long been used by human civilization and can be thought of as one broad category of important materials. Metals mostly occur in combined states in the form of ores and minerals as oxides, sulfides, silicates, titanate, phosphate, etc. Only a few precious metals are found in negative or uncombined forms. Therefore, the life cycle of metals and metallic materials contains metal extraction, refining, casting, foundry process, rolling, extrusion, heat treatment, recycling, etc. Thermodynamics and kinetics are recognized as crucial factors that must be considered in metal and material production processes. Linking fundamental material property databases with specific material software to simulate metallurgical or material processes is one type of future metallurgical and material design process. The success of this approach will bring further advancements for current metallurgical technology. These material properties include thermodynamic properties, mass transportation properties, reactivity, and so on. The development of physical models and databases for thermodynamic and thermophysical properties, as well as the development of effective models for metallurgical and material processes, will pave the way for this trend. This Special Issue focuses on the thermodynamic and kinetic aspects of inorganic substances and the optimization of current metallurgical and material processes.

In this Special Issue, articles that focus on the development of a database for thermodynamic and thermophysical properties, advanced methods for database development, applications of thermodynamics and/or kinetics in metallurgical, and material process design are highly sought after. Therefore, this Special Issue will cover, but is not limited to, the following fundamental and applied research topics:

  • Thermodynamic modeling for metallic and oxide systems;
  • Diffusion modeling for metallic and oxide systems;
  • Viscosity modeling for slag and liquid metal;
  • Machine learning on thermodynamic modeling;
  • Phase diagram measurements;
  • Diffusion measurements;
  • Thermodynamic property measurements;
  • Thermodynamic calculations;
  • Solidification;
  • Metal extraction;
  • Metal refinement;
  • Recycling;
  • Metallurgical process simulation;
  • Material process simulation;
  • Material design;
  • Corrosion.

Please submit your paper promptly if you wish to contribute, and thank you for your interest in this Special Issue of Metals: “Modeling Thermodynamic Systems and Optimizing Metallurgical Processes”.

Dr. Senlin Cui
Guest Editor

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 modeling for metallic and oxide systems
  • diffusion modeling for metallic and oxide systems
  • viscosity modeling for slag and liquid metal
  • machine learning on thermodynamic modeling
  • phase diagram measurements
  • diffusion measurements
  • thermodynamic property measurements
  • thermodynamic calculations
  • solidification
  • metal extraction
  • metal refinement
  • recycling
  • metallurgical process simulation
  • material process simulation
  • material design
  • corrosion

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (5 papers)

Order results
Result details
Select all
Export citation of selected articles as:

Research

20 pages, 10707 KiB  
Article
Critical Evaluation and Thermodynamic Optimization of the Cr–P and Cr–Fe–P Systems
by Zhimin You, Zhijie Lai, Senlin Cui, Zhouhua Jiang and In-Ho Jung
Metals 2024, 14(10), 1116; https://doi.org/10.3390/met14101116 - 30 Sep 2024
Viewed by 667
Abstract
Existing thermodynamic descriptions of the whole Cr–Fe–P system are insufficiently accurate for understanding the thermodynamic behavior of the Cr–Fe–P materials during the manufacturing process. To construct a more precise and consistent thermodynamic database of the Cr–Fe–P system, thermodynamic modeling of the Cr–P and [...] Read more.
Existing thermodynamic descriptions of the whole Cr–Fe–P system are insufficiently accurate for understanding the thermodynamic behavior of the Cr–Fe–P materials during the manufacturing process. To construct a more precise and consistent thermodynamic database of the Cr–Fe–P system, thermodynamic modeling of the Cr–P and Cr–Fe–P systems was conducted using the CALculation of PHAse Diagrams (CALPHAD) approach based on critical evaluation of the experimental data. The modified quasichemical model and compound energy formalism were employed to describe the liquid and solid solutions, respectively. The Gibbs energies of stoichiometric compounds Cr3P(s), Cr2P(s), CrP(s), and CrP2(s) were carefully determined based on reliable experimental data. The ternary (Cr,Fe)3P, (Cr,Fe)2P, and (Cr,Fe)P phosphides were modeled as solid solutions considering mutual substitution between Cr and Fe atoms. In addition, the phase equilibria of BCC_A2 and FCC_A1 solutions and the liquid phase of the ternary Cr–Fe–P system were also optimized for more accurate descriptions of existing phase equilibria and thermodynamic properties data. As an application of the present database, the experimentally unexplored thermodynamic properties and phase diagrams of the Cr–Fe–P system are predicted. Full article
(This article belongs to the Special Issue Modeling Thermodynamic Systems and Optimizing Metallurgical Processes)
Show Figures

Figure 1

13 pages, 4316 KiB  
Article
Influence of Top Slag Containing TiO2 and VOx on Hot Metal Pre-Desulfurization
by Biwen Yang, Bo Song, Liang Chen, Honghong Sun, Derek O. Northwood, Kristian E. Waters and Hao Ma
Metals 2024, 14(8), 910; https://doi.org/10.3390/met14080910 - 11 Aug 2024
Viewed by 940
Abstract
The desulfurization capacity of top slag in the process of pre-desulfurization of hot metal containing vanadium and titanium was researched. The top slag system of CaO-SiO2-MgO-Al2O3-TiO2-VOx that was formed by blast furnace slag and [...] Read more.
The desulfurization capacity of top slag in the process of pre-desulfurization of hot metal containing vanadium and titanium was researched. The top slag system of CaO-SiO2-MgO-Al2O3-TiO2-VOx that was formed by blast furnace slag and a CaO desulfurization agent reduced the sulfur in hot metal from 0.08 wt.% to 0.02 wt.%. It was found that the resulfurization of the slag happened in the later periods of the desulfurization process. The vanadium–titanium oxides were both acidic in the desulfurization slag. TiO2 and VOx reacted with the basic oxides to form CaTiO3 and MgV2O4 at 1623 K, which reduced free CaO and was not conducive to top slag desulfurization. The results of calculation showed that the top slag desulfurization accounted for 15% of the total desulfurization. Using the ionic and molecule coexistence theory of slag structure, it is shown that the desulfurization efficiency could be enhanced by adjusting both the amount of desulfurization agent and the composition of the blast furnace slag before pre-desulfurization. Full article
(This article belongs to the Special Issue Modeling Thermodynamic Systems and Optimizing Metallurgical Processes)
Show Figures

Figure 1

20 pages, 2991 KiB  
Article
Analysis of the Feeding Behavior in a Bottom-Blown Lead-Smelting Furnace
by Kena Sun, Xiaowu Jie, Yonglu Zhang, Wei Gao, Derek O. Northwood, Kristian E. Waters and Hao Ma
Metals 2024, 14(8), 906; https://doi.org/10.3390/met14080906 - 9 Aug 2024
Viewed by 1025
Abstract
Computational fluid dynamics (CFD) software was used to simulate the feeding behavior in a bottom-blown lead-smelting furnace. The results show that when the particle size is less than 30 μm, 20% of the particles are suspended in the gas phase and do not [...] Read more.
Computational fluid dynamics (CFD) software was used to simulate the feeding behavior in a bottom-blown lead-smelting furnace. The results show that when the particle size is less than 30 μm, 20% of the particles are suspended in the gas phase and do not enter the melt pool for smelting, thus resulting in material loss. When the particle size exceeds 75 μm, the particles settle in the metal layer. When the particle size is 40–60 μm, the particles are distributed in the slag and metal phases, and the material is uniformly distributed in the molten pool; additionally, the average velocity of the particles exceeds 1.4 m/s, the average temperature exceeds 960 K, and the particles exhibit better behavior within this range, thus rendering it the optimal range of particle sizes for feeding. Full article
(This article belongs to the Special Issue Modeling Thermodynamic Systems and Optimizing Metallurgical Processes)
Show Figures

Figure 1

15 pages, 3709 KiB  
Article
Modeling and Research on the Defects of Pressed Rigging in a Geomagnetic Field Based on Finite Element Simulation
by Gang Zhao, Changyu Han, Zhongxiang Yu, Hongmei Zhang, Dadong Zhao, Guoao Yu and Zhengyi Jiang
Metals 2024, 14(7), 811; https://doi.org/10.3390/met14070811 - 12 Jul 2024
Viewed by 796
Abstract
It is very important to carry out effective safety inspections on suppression rigging because of the bad service environment of suppression rigging: marine environments. In this paper, the multi-parameter simulation method in ANSYS and ANSYS Electronics Suite simulation software is used to simulate [...] Read more.
It is very important to carry out effective safety inspections on suppression rigging because of the bad service environment of suppression rigging: marine environments. In this paper, the multi-parameter simulation method in ANSYS and ANSYS Electronics Suite simulation software is used to simulate the effect of geomagnetic fields on the magnetic induction intensity of defective pressed rigging under the variable stress in marine environments. The results of the ANSYS simulation and geomagnetic flaw detection equipment are verified. The simulation results show that, according to the multi-parameter simulation results of ANSYS and ANSYS Electronics Suite simulation software, it can be found that, under the action of transverse force, the internal stress of the pressed rigging will affect the magnetic field around pressed rigging with defects. With an increase in internal stress in the range of 0~20 MPa, the magnetic induction intensity increases to 0.55 A/m, and with an increase in internal stress in the range of 20~150 MPa, the magnetic induction intensity decreases to 0.06 A/m. From the use of a force magnetic coupling analysis method, it can be obtained, under the lateral force of the defects in suppressing rigging, that magnetic flux leakage signals decrease with an increase in the rigging’s radial distance. The experiment results show that the difference between the peak and trough of the magnetic induction intensity at the pressed rigging defect calculated by the ANSYS simulation is very consistent with the results measured by the geomagnetic flaw detection equipment. Full article
(This article belongs to the Special Issue Modeling Thermodynamic Systems and Optimizing Metallurgical Processes)
Show Figures

Figure 1

10 pages, 14619 KiB  
Article
Analysis of the Oxidation Behavior and Formation of an Extremely Thin Oxide Layer with a Novel Hot-Stamped Steel
by Yan Zhao, Lei Liu, Dengcui Yang, Weinan Li, Jianlin Yu and Zhengzhi Zhao
Metals 2024, 14(7), 760; https://doi.org/10.3390/met14070760 - 27 Jun 2024
Viewed by 859
Abstract
This study investigates enhancing the high-temperature oxidation resistance of hot-stamped steels by adding the Cr/Mn/Si elements to form an extremely thin oxide layer. Under low oxygen partial pressure conditions and high Cr content in the matrix, the oxide layer of a 38Cr3MnNbVMo hot-rolled [...] Read more.
This study investigates enhancing the high-temperature oxidation resistance of hot-stamped steels by adding the Cr/Mn/Si elements to form an extremely thin oxide layer. Under low oxygen partial pressure conditions and high Cr content in the matrix, the oxide layer of a 38Cr3MnNbVMo hot-rolled plate containing the Mo element and high Si content was further thinned to 0.6 μm after cooling at 900 °C for 5 min. The structure of the ultra-thin oxide layer consists of Fe3O4, Mn oxides, FeCr2O4, Cr2O3, and Fe2SiO4 oxides. Compared to other antioxidant elements, under low oxygen partial pressure conditions, Si is more prone to oxidation, forming ultra-thin (22 nm) Fe2SiO4 oxides at the matrix interface. Combined with Cr2O3, FeCr2O4, and Mn oxides, it collectively inhibits the mutual diffusion of external O ions and matrix Fe ions. Furthermore, the addition of the Mo element improves the oxidation resistance. The synergistic effect of multiple powerful oxidation-resistant elements and oxide products effectively inhibits the growth of the iron oxide scale, enhancing the oxidation resistance of hot-rolled, hot-stamped steel. Full article
(This article belongs to the Special Issue Modeling Thermodynamic Systems and Optimizing Metallurgical Processes)
Show Figures

Figure 1

Back to TopTop