Phase Diagram, Phase Transition and Advanced Materials Design

Topic Information

Dear Colleagues,

With the continuous deepening of the human exploration of nature, demand is dramatically growing for a variety of advanced materials with better properties/performance. However, the development of novel materials using the traditional trial-and-error methods is not only time-consuming and labor-intensive, but also cannot lead to optimal results in most cases. With the rapid development of computing science/techniques, accurate and efficient material design aided by computation has become the gold standard. It is well-known that phase diagram and phase transition are the two theoretical pillars of materials researches. The resultant computational thermodynamics and computational kinetics may stimulate the advanced materials design. Therefore, we invite papers to this special Topic with five participating journals—Metals, Materials, Coatings, Compounds, and Crystals—on any new progress/development in the fields of phase diagram, phase transition, and their driven advanced materials design. Both research and review articles are welcomed. This special Topic will cover all theoretical and experimental investigations into phase diagrams and phase transitions in different types of advanced materials, ranging from the light alloys to high-entropy materials, from high-temperature alloys to coatings, and from structural materials to functional materials. Emphasis will be placed on advanced materials design driven by computational thermodynamics, computational kinetics, or their combinations. Moreover, research into the process of coupling computational thermodynamics/kinetics with machine learning for advanced materials design is welcomed as well. The deadline for all the submissions is December 31, 2023. We thank you in advance for your support and look forward to receiving your submissions soon.

Prof. Dr. Lijun Zhang
Dr. Ying Tang
Dr. Renhai Shi
Topic Editors

Keywords

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Coatings coatings	2.9	5.0	2011	14.5 Days	CHF 2600
Compounds compounds	-	2.3	2021	32.5 Days	CHF 1000
Crystals crystals	2.4	4.2	2011	11.1 Days	CHF 2100
Materials materials	3.1	5.8	2008	13.9 Days	CHF 2600
Metals metals	2.6	4.9	2011	17.8 Days	CHF 2600

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Published Papers (8 papers)

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13 pages, 5359 KiB  

Open AccessArticle

Properties of Antiferroelectric Mixtures Differing in the Amount of Added Racemate

by Magdalena Urbańska and Dorota Dardas

Crystals 2024, 14(2), 147; https://doi.org/10.3390/cryst14020147 - 31 Jan 2024

Cited by 2 | Viewed by 1199

Abstract

Novel three-component liquid crystalline mixtures composed of chiral and achiral (racemic) liquid crystalline materials were designed and studied by polarizing optical microscopy, differential scanning calorimetry, and UV–VIS spectroscopy. The compositions of liquid crystalline mixtures were developed based on the composition of a two-component [...] Read more.

Novel three-component liquid crystalline mixtures composed of chiral and achiral (racemic) liquid crystalline materials were designed and studied by polarizing optical microscopy, differential scanning calorimetry, and UV–VIS spectroscopy. The compositions of liquid crystalline mixtures were developed based on the composition of a two-component (binary) mixture marked as W-1000 with the following phase sequence: Cr ↔ SmC_A* ↔ SmC* ↔ SmA* ↔ Iso. This mixture has an antiferroelectric (SmC_A*) phase over a wide temperature range and exhibits a helical pitch inversion in this phase. All newly obtained mixtures occur in a wide temperature range of the SmC_A* phase, while the ferroelectric (SmC*) phase and the orthogonal (SmA*) phase occur in a narrow temperature range. The new mixtures also have a very long helical pitch in the antiferroelectric phase and a short helical pitch in the ferroelectric phase. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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28 pages, 13823 KiB  

Open AccessArticle

Microsegregation Influence on Austenite Formation from Ferrite and Cementite in Fe–C–Mn–Si and Fe–C–Si Steels

by Monika Krugla, S. Erik Offerman, Jilt Sietsma and Dave N. Hanlon

Metals 2024, 14(1), 92; https://doi.org/10.3390/met14010092 - 11 Jan 2024

Cited by 1 | Viewed by 2214

Abstract

The production reality of sheet steels from casting to the end product is such that in the cases of ultra- and advanced high-strength steels, we have to deal with the segregation of elements on macro- and microlevels. Both can have a significant impact [...] Read more.

The production reality of sheet steels from casting to the end product is such that in the cases of ultra- and advanced high-strength steels, we have to deal with the segregation of elements on macro- and microlevels. Both can have a significant impact on the microstructure formation and resulting properties. There are several production stages where it can influence the transformations, i.e., casting, hot rolling process and annealing after cold rolling. In the present work, we focus on the latter, and more specifically, the transformation from ferrite–cementite to austenite, especially the nucleation process, in cold-rolled material. We vary the levels of two substitutional elements, Mn and Si, and then look in detail at the microsegregation and nucleation processes. The classical nucleation theory is used, and both the chemical driving force and strain energy are calculated for various scenarios. In the case of a high Mn and high Si concentration, the nucleation can thus be explained. In the cases of high Mn and low Si concentrations as well as low Mn alloys, more research is needed on the nuclei shapes and strain energy. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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15 pages, 1573 KiB  

Open AccessArticle

Assessment of Unfrozen Water Content in Copper Bentonites Using the ¹H NMR Technique: Optimization, the Method’s Limitation, and Comparative Analysis with DSC

by Edyta Nartowska, Maria Kanuchova and Ľubica Kozáková

Materials 2023, 16(24), 7577; https://doi.org/10.3390/ma16247577 - 9 Dec 2023

Cited by 6 | Viewed by 1576

Abstract

Studies on changes in unfrozen water content in copper bentonite from Slovakia were conducted using both differential scanning calorimetry (DSC) and nuclear magnetic resonance (NMR) methods. The aims of this study were to 1. optimize the method for determining changes in unfrozen water [...] Read more.

Studies on changes in unfrozen water content in copper bentonite from Slovakia were conducted using both differential scanning calorimetry (DSC) and nuclear magnetic resonance (NMR) methods. The aims of this study were to 1. optimize the method for determining changes in unfrozen water content using the ¹H NMR technique in model bentonites based on the DSC results; 2. analyze the relationship between unfrozen water content, as determined via DSC and the optimized NMR technique, and the physicochemical parameters of bentonites; and 3. identify the limitations in determining changes in unfrozen water content using the ¹H NMR technique in relation to copper-contaminated bentonites. The results obtained using the optimized NMR method applied to the model bentonites correlated well with the DSC results. The unfrozen water content in the Cu-contaminated bentonites was 2–18% lower after NMR compared to the DSC results, likely due to the mobility of copper ions and their paramagnetic properties. Statistically significant differences in unfrozen water content between the DSC and NMR methods were observed, depending on molar concentration, copper ion concentration, and temperature, confirmed via Analysis of Variance (ANOVA). Calorimetric studies are recommended for investigating unfrozen water content changes in contaminated clays. Further NMR research could identify metals influencing free induction decay signals under varying physicochemical conditions. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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10 pages, 2661 KiB  

Open AccessArticle

Distinguishing the Focal-Conic Fan Texture of Smectic A from the Focal-Conic Fan Texture of Smectic B

by Natalia Osiecka-Drewniak, Zbigniew Galewski and Ewa Juszyńska-Gałązka

Crystals 2023, 13(8), 1187; https://doi.org/10.3390/cryst13081187 - 30 Jul 2023

Cited by 9 | Viewed by 1838

Abstract

This publication presents methods of distinguishing the focal texture of the conical smectic phase A (SmA) and the crystalline smectic B phase (CrB). Most often, characteristic transition bars are observed in polarized light at the temperature point of the SmA–CrB phase transition. TOApy [...] Read more.

This publication presents methods of distinguishing the focal texture of the conical smectic phase A (SmA) and the crystalline smectic B phase (CrB). Most often, characteristic transition bars are observed in polarized light at the temperature point of the SmA–CrB phase transition. TOApy software transforms each image from a series of images recorded during POM observation to a function of light intensity versus temperature. Thermo-optical analysis is a powerful quantitative tool to notice this phase transition, but it has some limitations. The other applied method, the local binary pattern (LBP) algorithm, with high probability, detects differences between the textures of the conical focal fan of the SmA and CrB phases. The LBP algorithm is an efficient tool for texture classification. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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13 pages, 5177 KiB  

Open AccessArticle

Microstructure and Phase Transition of Ag_50.5Cu_33.3Sn_16.2-xIn_x Alloys through Experimental Study and Thermodynamic Calculation

by Qingsong Tong, Maohua Rong and Jiang Wang

Metals 2023, 13(7), 1296; https://doi.org/10.3390/met13071296 - 19 Jul 2023

Viewed by 1620

Abstract

In this study, the solidified microstructure and phase transition temperatures of Ag_50.5Cu_33.3Sn_16.2-xIn_x (x = 5.0, 6.6, 8.2, 9.1, 9.9, 10.7, 11.5, 12.3; at.%) alloys were investigated using a scanning electron microscope with energy dispersive spectrometer (SEM-EDS) [...] Read more.

In this study, the solidified microstructure and phase transition temperatures of Ag_50.5Cu_33.3Sn_16.2-xIn_x (x = 5.0, 6.6, 8.2, 9.1, 9.9, 10.7, 11.5, 12.3; at.%) alloys were investigated using a scanning electron microscope with energy dispersive spectrometer (SEM-EDS) and differential thermal analysis (DTA). The experimental microstructure of Ag_50.5Cu_33.3Sn_16.2-xIn_x alloys demonstrates that the phase fraction of Fcc(Ag) phase increased gradually as the addition of In increased, while the phase fraction of Fcc(Cu) phase decreased. Moreover, the liquidus temperatures of Ag_50.5Cu_33.3Sn_16.2-xIn_x alloys also decrease with increasing In content. In this work, the Ag-Cu-Sn-In quaternary thermodynamic database was ideally extrapolated from the published literature for Ag-Cu-Sn, Ag-Cu-In, Ag-Sn-In and Cu-Sn-In thermodynamic databases. The calculated vertical section of Ag_50.5Cu_33.3Sn_16.2-Ag_50.5Cu_33.3In_16.2 agreed generally with the phase transition temperatures measured in the present experiment. Finally, the solidification behaviors of Ag_50.5Cu_33.3Sn_16.2-xIn_x as-cast alloys were analyzed by thermodynamic calculation of the Scheil–Gulliver non-equilibrium model. The simulated solidification processes of some Ag_50.5Cu_33.3Sn_16.2-xIn_x alloys are, in general, consistent with the experimental results in the present work, which would provide a theoretical basis for the design of novel Ag-Cu-Sn-In brazing alloys. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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13 pages, 23305 KiB  

Open AccessArticle

Unveiling the Alloying-Processing-Microstructure Correlations in High-Formability Sheet Magnesium Alloys

by Jiyong Yang, Renhai Shi and Alan A. Luo

Metals 2023, 13(4), 704; https://doi.org/10.3390/met13040704 - 3 Apr 2023

Cited by 2 | Viewed by 2678

Abstract

Designing magnesium sheet alloys for room temperature (RT) forming is a challenge due to the limited deformation modes offered by the hexagonal close-packed crystal structure of magnesium. To overcome this challenge for lightweight applications, critical understanding of alloying-processing–microstructure relationship in magnesium alloys is [...] Read more.

Designing magnesium sheet alloys for room temperature (RT) forming is a challenge due to the limited deformation modes offered by the hexagonal close-packed crystal structure of magnesium. To overcome this challenge for lightweight applications, critical understanding of alloying-processing–microstructure relationship in magnesium alloys is needed. In this work, machine learning (ML) algorithms have been used to fundamentally understand the alloying-processing–microstructure correlations for RT formability in magnesium alloys. Three databases built from 135 data collected from the literature were trained using 10 commonly used machine learning models. The accuracy of the model is obviously improved with the increase in the number of features. The ML results were analyzed using advanced SHapley Additive exPlanations (SHAP) technique, and the formability descriptors are ranked as follows: (1) microstructure: texture intensity > grain size; (2) annealing processing: time > temperature; and (3) alloying elements: Ca > Zn > Al > Mn > Gd > Ce > Y > Ag > Zr > Si > Sc > Li > Cu > Nd. Overall, the texture intensity, annealing time and alloying Ca are the most important factors which can be used as a guide for high-formability sheet magnesium alloy design. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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10 pages, 2147 KiB  

Open AccessArticle

Understanding Interfacial Reactions in Ti–Ni Diffusion Couple

by Amin Babaei-Dehkordi, Mansour Soltanieh, Mostafa Mirjalili, Mohammadreza Asherloo and Amir Mostafaei

Materials 2023, 16(6), 2267; https://doi.org/10.3390/ma16062267 - 11 Mar 2023

Cited by 3 | Viewed by 2852

Abstract

The diffusion phenomenon in the Ti–Ni binary system was investigated at a temperature of 1173 K. Microstructure and texture analysis revealed the formation of three stable intermetallic compounds, namely Ti₂Ni, TiNi, and TiNi₃, as well as two metastable intermetallic [...] Read more.

The diffusion phenomenon in the Ti–Ni binary system was investigated at a temperature of 1173 K. Microstructure and texture analysis revealed the formation of three stable intermetallic compounds, namely Ti₂Ni, TiNi, and TiNi₃, as well as two metastable intermetallic compounds, including Ti₃Ni₄ and Ti₂Ni₃, at the interfacial diffusion zone. The nucleation surface energy increase was analytically estimated, and marker experiments were conducted using thoria particles, both of which showed that Ti₂Ni was the first compound to form at the Ti–Ni diffusion interface. At a temperature of 1173 K, using the Wagner method, the integrated diffusion coefficients for the Ti₂Ni, TiNi, and TiNi₃ phases were calculated to be 3.53 × 10⁻¹², 18.1 × 10⁻¹⁵, and 6.2 × 10⁻¹⁵ m²/s, for, respectively. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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17 pages, 19210 KiB  

Open AccessArticle

Phase Equilibria of the Fe–Cr–Er Ternary System in the Range 973–1273 K

by Chenbo Li, Yusong Nie, Rong Yin, Jifeng Yang, Lideng Ye, Libin Liu and Ligang Zhang

Materials 2023, 16(4), 1705; https://doi.org/10.3390/ma16041705 - 17 Feb 2023

Viewed by 1998

Abstract

Phase relations of the Fe–Cr–Er system in the temperature range 973–1273 K were experimentally investigated using equilibrated alloys. The isothermal sections consisted of 9 single-phase regions, 16 two-phase regions, and 8 three-phase regions at 973 K and 1073 K. At 1273 K, the [...] Read more.

Phase relations of the Fe–Cr–Er system in the temperature range 973–1273 K were experimentally investigated using equilibrated alloys. The isothermal sections consisted of 9 single-phase regions, 16 two-phase regions, and 8 three-phase regions at 973 K and 1073 K. At 1273 K, the σ phase disappeared, and liquid appeared. All single phases had a solid solubility range that showed a downward trend with a decrease in temperature. The homogeneity range of the ErFe_12−xCr_x ternary compound was determined to be x = 1.8–4.5. The more accurate phase relations obtained in this work can better guide the preparation of Fe–Cr–Er alloys in actual production. Full article

(This article belongs to the Topic Phase Diagram, Phase Transition and Advanced Materials Design)

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