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Kuthe, S., Boström, M., Chen, W., Glaser, B. & Persson, C. (2025). Exploring Wettability of Liquid Iron on Refractory Oxides with the Sessile Drop Technique and Density Functional-Derived Hamaker Constants. ACS Applied Materials and Interfaces, 17(10), 16173-16186
Open this publication in new window or tab >>Exploring Wettability of Liquid Iron on Refractory Oxides with the Sessile Drop Technique and Density Functional-Derived Hamaker Constants
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2025 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 17, no 10, p. 16173-16186Article in journal (Refereed) Published
Abstract [en]

Macroscopic interactions of liquid iron and solid oxides, such as alumina, calcia, magnesia, silica, and zirconia, manifest the behavior and efficiency of high-temperature metallurgical processes. The oxides serve dual roles, both as components of refractory materials in submerged entry nozzles and also as significant constituents of nonmetallic inclusions in the melt. It is therefore crucial to understand the physicochemical interplay between the liquid and the oxides in order to address the nozzle clogging challenges and thereby optimize cast iron and steel production. This paper presents a methodology for describing these interactions by combining the materials' dielectric responses, computed within the density functional theory, with the Casimir-Lifshitz dispersion forces to generate Hamaker constants. The approach provides a comprehensive understanding of the wettability of iron against these refractory oxides, revealing the complex relation between the molecular and macroscopic properties. Our theoretically determined crystalline structures are confirmed by room-temperature X-ray diffraction, and the contact angles of liquid iron on the oxides are validated with a sessile drop system at a temperature of 1823 K. For comparison, we also present the wettability of the oxides by a liquid tin-bismuth alloy. The findings are essential in advancing the fundamental understanding of interfacial interactions in metallurgical science and pivotal in driving the development of more efficient and reliable steelmaking processes.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2025
Keywords
wettability, Hamaker constant, contact angle, liquid iron, refractory oxide, Casimir-Lifshitzenergy, dielectric function, sessile drop method
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-361280 (URN)10.1021/acsami.4c21877 (DOI)001435207700001 ()40018977 (PubMedID)2-s2.0-86000735321 (Scopus ID)
Note

QC 20250327

Available from: 2025-03-17 Created: 2025-03-17 Last updated: 2025-03-27Bibliographically approved
Carretero-Palacios, S., Esteso, V., Li, Y., Kuthe, S., Brevik, I., Iordanidou, K., . . . Boström, M. (2025). Impact of metal oxidation on ice growth and melting. Physical Review B, 111(8), Article ID 085407.
Open this publication in new window or tab >>Impact of metal oxidation on ice growth and melting
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2025 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 111, no 8, article id 085407Article in journal (Refereed) Published
Abstract [en]

In this paper, we investigate the Casimir-Lifshitz free energy mechanism that governs both ice growth and melting near metal surfaces, with a particular focus on the role of oxidation. Our study reveals that metals such as gold, iron, and aluminum induce incomplete premelting, resulting in micron-sized liquid water layers when in contact with ice. These layers could have significant implications for the defrosting of metallic surfaces. When exposed to water vapor at the triple point, aluminum and other metals can induce the formation of notably thick layers of either liquid water or ice, which can theoretically become infinitely thick if other interactions are disregarded. However, when aluminum undergoes oxidation to form alumina, its behavior changes dramatically. Alumina surfaces cause complete melting when in direct contact with bulk ice and result in only micron-sized layers of water or ice in vapor conditions. In contrast, magnetite, the oxidized form of iron, retains metalliclike behavior due to its high dielectric constant, similar to other metals, and continues to support thick layers of water or ice. This distinction highlights the significant influence of oxidation on the dynamics of ice growth and melting near different metal surfaces.

Place, publisher, year, edition, pages
American Physical Society (APS), 2025
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-363559 (URN)10.1103/PhysRevB.111.085407 (DOI)001460755700003 ()2-s2.0-85216428550 (Scopus ID)
Note

QC 20250519

Available from: 2025-05-19 Created: 2025-05-19 Last updated: 2025-05-20Bibliographically approved
Li, Y., Parashar, P., Brevik, I., Persson, C., Malyi, O. I. & Boström, M. (2025). Mechanism for ice growth on the surface of a spherical water droplet. Physical Review B, 111(7), Article ID 075426.
Open this publication in new window or tab >>Mechanism for ice growth on the surface of a spherical water droplet
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2025 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 111, no 7, article id 075426Article in journal (Refereed) Published
Abstract [en]

The formation and growth of ice particles, particularly on the surfaces of spherical water droplets, bear profound implications for localized weather systems and global climate. Herein, we develop a theoretical framework for ice nucleation on minuscule water droplets, establishing that 10-5000nm droplets can considerably increase in volume, making a substantial contribution to ice formation within mist, fog, or even cloud systems. We reveal that the Casimir-Lifshitz (van der Waals) interaction within these systems is robust enough to stimulate both water and ice growth on the surfaces of ice-cold spherical water droplets. The significant impacts and possible detectable phenomena from the curvature are demonstrated.

Place, publisher, year, edition, pages
American Physical Society (APS), 2025
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-360890 (URN)10.1103/PhysRevB.111.075426 (DOI)001448459800004 ()2-s2.0-85218441569 (Scopus ID)
Note

QC 20250425

Available from: 2025-03-05 Created: 2025-03-05 Last updated: 2025-04-25Bibliographically approved
Kuthe, S., Persson, C. & Glaser, B. (2025). Physics-Informed Data-Driven Prediction of Submerged Entry Nozzle Clogging with the Aid of Ab Initio Repository. Steel Research International
Open this publication in new window or tab >>Physics-Informed Data-Driven Prediction of Submerged Entry Nozzle Clogging with the Aid of Ab Initio Repository
2025 (English)In: Steel Research International, ISSN 1611-3683, E-ISSN 1869-344XArticle in journal (Refereed) Epub ahead of print
Abstract [en]

The operational efficiency of continuous casting in steel production is often hindered by the clogging of submerged entry nozzles (SEN), caused due to the agglomeration of nonmetallic inclusions (NMIs). SEN clogging is challenging to monitor and requires probabilistic models for accurate real-time prediction. In this context, data-driven models emerged as a promising tool to be used in the existing industrial settings. Despite frequent occurrence of SEN clogging, collecting large datasets under varied operational conditions remains challenging. The scarcity of data hampers the ability to develop and train traditional data-driven models effectively. To overcome these challenges, physics-informed data-driven models are proposed in this work. The integration of outputs generated from theoretical calculations is sufficient to compensate for the lack of available datasets. To further enhance accuracy, an advanced methodology involving use of ab initio repository is developed. This repository contains material-specific data including high-temperature nonretarded Hamaker constants of NMIs in specific particle size range of 1–10 μm. A novel parameter, “Clogging Factor” is proposed to monitor and integrated into the modeling architecture to track the reduction in the available volume inside SEN due to the accumulation of NMIs. The proposed model has yet to be validated online but has shown potential in reducing SEN clogging.

Place, publisher, year, edition, pages
Wiley, 2025
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-359746 (URN)10.1002/srin.202400800 (DOI)2-s2.0-85217178031 (Scopus ID)
Funder
EU, Horizon 2020, 869815
Note

Not duplicate with diva 1905394

Available from: 2025-02-10 Created: 2025-02-10 Last updated: 2025-03-03Bibliographically approved
Huang, B., Zhuo, Z., Tao, J., Lin, C., Xue, Y., Huang, D. & Persson, C. (2024). A first-principles investigation on a new group of diamond-like semiconductors Cu4-II-Ge2-VI7 (II = Zn, Cd and VI = S, Se) as photovoltaic absorbers. Physics Letters A, 524, Article ID 129824.
Open this publication in new window or tab >>A first-principles investigation on a new group of diamond-like semiconductors Cu4-II-Ge2-VI7 (II = Zn, Cd and VI = S, Se) as photovoltaic absorbers
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2024 (English)In: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 524, article id 129824Article in journal (Refereed) Published
Abstract [en]

Many diamond-like semiconductors with tetrahedral bonds, such as Si, CdTe and Cu(In,Ga)Se2, have been utilized as absorbers in photovoltaics (PV). In this work, a novel group of diamond-like compounds, namely Cu4-IIGe2-VI7 with II = Zn/Cd and VI = S/Se, have been explored by first-principles means. From the calculations of the electronic structures and related optical properties, we have demonstrated that all these quaternaries have direct-type band structures, while their band gap energies are not suitable for PV applications. By anionic alloying, however, the width of the band gaps can be tuned to the desired energy. For example, the Cu4ZnGe2S4Se3 alloy has a suitable band gap of 1.34 eV. Our work provides the support and perspective for further experimental research on this group of semiconductors and their alloys as potential candidates in PV technologies.

Place, publisher, year, edition, pages
Elsevier, 2024
Keywords
Diamond-like semiconductor, First-principles calculations, Electronic structure, Photovoltaic absorber, Anionic alloying
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-353195 (URN)10.1016/j.physleta.2024.129824 (DOI)001303160700001 ()2-s2.0-85202034349 (Scopus ID)
Note

QC 20240917

Available from: 2024-09-17 Created: 2024-09-17 Last updated: 2024-09-17Bibliographically approved
Xue, Y., Lin, C., Huang, B., He, H., Huang, D. & Persson, C. (2024). A theoretical investigation on the structure stability, electronic structures, optical properties, and transport properties of Zintl compounds CsZn4P3 and CsZn4As3. Journal of Solid State Chemistry, 339, Article ID 124976.
Open this publication in new window or tab >>A theoretical investigation on the structure stability, electronic structures, optical properties, and transport properties of Zintl compounds CsZn4P3 and CsZn4As3
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2024 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 339, article id 124976Article in journal (Refereed) Published
Abstract [en]

The present study investigates the structure stability, electronic structures, and optical properties of Zintl compounds CsZn4P3 and CsZn4As3 by first-principles calculations. An assessment of the phonon dispersion curves and elastic constants indicate both dynamic and mechanical stability for the both compounds. By employing the HSE06 hybrid functional, both compounds display direct bandgap with widths of 0.93 eV for CsZn4P3 and 0.66 eV for CsZn4As3. Furthermore, an analysis of the dielectric constant, refractive index, extinction coefficient, and energy loss as functions of photon energy is conducted to study the optical properties. Based on the semi-classical Boltzmann transport theory and the Slack's equation, a large Seebeck coefficient and minimum lattice thermal conductivity are obtained for CsZn4As3, which result in a figure of merit value of 0.79 at 700 K. These findings underscore the potential of CsZn4As3 as a promising candidate for future research and development in the realm of thermoelectric materials.

Place, publisher, year, edition, pages
Elsevier BV, 2024
Keywords
Electronic properties, First-principles calculations, Optical properties, Transport properties, Zintl compounds
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-353473 (URN)10.1016/j.jssc.2024.124976 (DOI)001316945100001 ()2-s2.0-85202551458 (Scopus ID)
Note

QC 20241009

Available from: 2024-09-19 Created: 2024-09-19 Last updated: 2024-10-09Bibliographically approved
Zhang, X., Lin, C., Guo, X., Xue, Y., Liang, X., Zhou, W., . . . Huang, D. (2024). Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction. Journal of Physics and Chemistry of Solids, 190, Article ID 112002.
Open this publication in new window or tab >>Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction
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2024 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 190, article id 112002Article in journal (Refereed) Published
Abstract [en]

Doping asymmetry is a long-standing issue for the progress of wide-bandgap semiconductors, including also several transparent conductors. However, a few compounds exhibit bipolar conductivity, implying a desired band gap in combination with proper energy positions of the band edges according to the empirical doping limit rule. The present first-principles study of delafossite NaYTe2 reveals that the compound is thermodynamic stable with an optical gap energy of ∼3.0 eV and an ionization potential of 6.2 eV, and the electronic structure is thus in the range for realizing bipolar character as a transparent conductive material. In addition, the analysis of the defect properties strengthens this prediction, especially for high free carrier concentration in NaYTe2, obtained by either extrinsic doping or intrinsic defects under suitable growth conditions.

Place, publisher, year, edition, pages
Elsevier BV, 2024
Keywords
Bipolar conductivity, Defect, Electronic structure, First-principles calculations, Transparent conductive material
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-344928 (URN)10.1016/j.jpcs.2024.112002 (DOI)001292026600001 ()2-s2.0-85188705801 (Scopus ID)
Note

QC 20240409

Available from: 2024-04-03 Created: 2024-04-03 Last updated: 2024-09-05Bibliographically approved
Xue, Y., Lin, C., Zhong, J., Huang, D. & Persson, C. (2024). Group-IIIA element doped BaSnS2 as a high efficiency absorber for intermediate band solar cell from a first-principles insight. Physical Chemistry, Chemical Physics - PCCP, 26, 8380-8389
Open this publication in new window or tab >>Group-IIIA element doped BaSnS2 as a high efficiency absorber for intermediate band solar cell from a first-principles insight
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2024 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 26, p. 8380-8389Article in journal (Refereed) Published
Abstract [en]

The quest for high-performance solar cell absorbers has garnered significant attention in the field of photovoltaic research in recent years. To overcome the Shockley–Queisser (SQ) limit of ∌31% for single junction solar cell and realize higher power conversion efficiency, the concept of an intermediate band solar cell (IBSC) has been proposed. This involves the incorporation of an intermediate band (IB) to assist the three band-edge absorptions within the single absorber layer. BaSnS2 has an appropriate width of its forbidden gap in order to host an IB. In this work, doping of BaSnS2 was studied based on hybrid functional calculations. The results demonstrated that isolated and half-filled IBs were generated with suitable energy states in the band gap region after group-IIIA element (i.e., Al, Ga, and In) doping at Sn site. The theoretical efficiencies under one sun illumination of 39.0%, 44.3%, and 39.7% were obtained for 25% doping concentration of Al, Ga, and In, respectively; thus, larger than the single-junction SQ-limit. Furthermore, the dopants have lower formation energies when substituting the Sn site compare to occupying the Ba and S sites, and that helps realizing a proper IB with three band-edge absorptions. Therefore, group-IIIA element doped BaSnS2 is proposed as a high-efficiency absorber for IBSC.

Place, publisher, year, edition, pages
Royal Society of Chemistry (RSC), 2024
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-357041 (URN)10.1039/D3CP05824G (DOI)001175811200001 ()38404232 (PubMedID)2-s2.0-85186256914 (Scopus ID)
Note

QC 20241205

Available from: 2024-12-03 Created: 2024-12-03 Last updated: 2025-01-17Bibliographically approved
Lin, C., Xue, Y., Persson, C. & Huang, D. (2024). Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu3PSe4 from First-Principles Study to Device Simulation. ACS Applied Materials and Interfaces, 16(39), 52252-52263
Open this publication in new window or tab >>Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu3PSe4 from First-Principles Study to Device Simulation
2024 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 16, no 39, p. 52252-52263Article in journal (Refereed) Published
Abstract [en]

To seek an earth-abundant and environmentally friendly absorber for thin-film solar cells, Cu3PSe4 is investigated by first-principles calculations and device simulations. We demonstrate that the compound has a suitable band gap width of 1.3 eV as well as a high sunlight absorption coefficient. However, drawbacks like small electron affinity, high hole concentration, large lattice mismatch with CdS, etc., are revealed, which may degrade the photovoltaic performance. To address those shortcomings, we propose (1) to optimize the carrier concentration by preparing the samples at low temperature and under a Cu-rich environment, (2) to replace the CdS buffer layer by a more suitable wide-gap semiconductor with smaller lattice mismatch, and (3) that the selected buffer layer should have small electron affinity in order to reduce the open-circuit voltage losses. After implementation of these optimization approaches, the device simulations demonstrate that the power conversion efficiency reaches 17.7% for a solar cell with the configuration Mo/Cu3PSe4/WS2/n-ZnO. The combination of first-principles calculations at the atomistic level and device simulations at the macroscopic level provides an appropriate approach to design ideal solar cells. 

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2024
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-357040 (URN)10.1021/acsami.4c10113 (DOI)001317100000001 ()39295236 (PubMedID)2-s2.0-85204574421 (Scopus ID)
Note

QC 20241203

Available from: 2024-12-03 Created: 2024-12-03 Last updated: 2024-12-03Bibliographically approved
Tan, X., Guo, X., Xue, Y., Lin, C., Persson, C. & Huang, D. (2023). Band gap tailoring in a low toxicity and low-cost solar cell absorber Cu3SbS4 through Na alloying: A first-principles study. Journal of Crystal Growth, 607, Article ID 127132.
Open this publication in new window or tab >>Band gap tailoring in a low toxicity and low-cost solar cell absorber Cu3SbS4 through Na alloying: A first-principles study
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2023 (English)In: Journal of Crystal Growth, ISSN 0022-0248, E-ISSN 1873-5002, Vol. 607, article id 127132Article in journal (Refereed) Published
Abstract [en]

High power conversion efficiency, high stability, low cost, and environmentally friendly manufacturing are the main requirements for a commercializable photovoltaic device. Cu3SbS4 is an eco-friendly and earth-abundant compound that is studied as a potential solar cell absorber. However, its band gap is smaller than the ideal value. In this work, the possibility to modulate and improve the band gap by sodium alloying has been investigated by means of the first-principles density functional theory with the HSE06 hybrid functional. Our results demonstrate that the Cu3-xNaxSbS4 alloy with a high alloying concentration should be possible to realize, and that the Na incorporation widens the gap. An alloy concentration of x approximate to 0.64 yields the desired gap for a solar light absorber, which can then lead to a more efficient solar cell.

Place, publisher, year, edition, pages
Elsevier BV, 2023
Keywords
A1, Adsorption, Impurities, Point defects, B1, Sulfides, B2, Semiconducting materials, B3, Solar cells
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-325050 (URN)10.1016/j.jcrysgro.2023.127132 (DOI)000944357300001 ()2-s2.0-85147855964 (Scopus ID)
Note

QC 20230403

Available from: 2023-04-03 Created: 2023-04-03 Last updated: 2023-04-03Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-9050-5445

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