Yuge Chang , Xiaoyan Gan , Jianhua Liao , Longtao Du , Liling Guo , Zhang wen , Hanxing Liu
{"title":"Adjustment of the composition, structure, and properties of a lead-free layered double perovskite","authors":"Yuge Chang , Xiaoyan Gan , Jianhua Liao , Longtao Du , Liling Guo , Zhang wen , Hanxing Liu","doi":"10.1016/j.jssc.2025.125295","DOIUrl":"10.1016/j.jssc.2025.125295","url":null,"abstract":"<div><div>In recent years, due to the toxicity and instability of halide lead-based perovskites, the search for alternatives that retain the superior optoelectronic performance of halide lead-based perovskite materials while being non-toxic and stable has gradually become an important research topic. Among them, the lead-free perovskites with the general formula A<sub>4</sub>M<sup>II</sup>M<sup>III</sup><sub>2</sub>X<sub>12</sub> are very promising in solving the problem of lead ion toxicity. Here, we have studied the Cs<sub>4</sub>CuSb<sub>2</sub>Cl<sub>12</sub> perovskite material, which is a three-layer (n = 3) perovskite structure oriented along <111>. In this paper, a series of Cs<sub>4</sub>Cu<sub>1-x</sub>Cd<sub>x</sub>Sb<sub>2</sub>Cl<sub>12</sub> (0 ≤ x ≤ 1) and Cs<sub>4</sub>Cu<sub>1-y</sub>Mn<sub>y</sub>Sb<sub>2</sub>Cl<sub>12</sub> (0 ≤ y ≤ 1) microcrystals were synthesized. By varying the value of x and y, we successfully tuned the bandgap and optical properties of Cs<sub>4</sub>CuSb<sub>2</sub>Cl<sub>12</sub>. This allowed us to establish a clear correlation between the material's composition, structure, and properties, laying the foundation for further research and application of Cs<sub>4</sub>CuSb<sub>2</sub>Cl<sub>12</sub> materials.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"347 ","pages":"Article 125295"},"PeriodicalIF":3.2,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yu Liu , Xinyao Chen , Jun Guo , Longtao Deng , Zhenjun Li , Chunqian Zhang , Jin Cheng , Junming Li
{"title":"Comparative study on defect passivation of tin-based perovskite solar cells modified by phenylethylammonium salts (PEAX, X=Cl, I, Br)","authors":"Yu Liu , Xinyao Chen , Jun Guo , Longtao Deng , Zhenjun Li , Chunqian Zhang , Jin Cheng , Junming Li","doi":"10.1016/j.jssc.2025.125293","DOIUrl":"10.1016/j.jssc.2025.125293","url":null,"abstract":"<div><div>Tin-based perovskite solar cells are a new type of photovoltaic technology. Tin-based perovskite solar cells use tin instead of traditional lead for the sake of environmental friendliness. Currently, the key challenges lie in solving the problems of low filling factor, low short-circuit current density, and low open-circuit voltage, which together lead to the overall performance decline in the cells. In this context, we conducted a detailed comparative analysis of the defect state passivation on the surface and interface of tin-based perovskite using phenethylammonium salts (PEAX, X = Cl, I, Br). The results show that doping PEAX in perovskite can improve the morphology, and hydrophobicity of the thin film. At the same time, the carrier recombination lifetime of the device modified by PEAX increases, and the carrier transport lifetime decreases. This indicates that the passivated device has a lower recombination rate and an increased charge transfer rate after illumination, thus reducing carrier recombination. In addition, the embedded electric field and composite resistance of the devices doped with PEAX are increased, and the density of defect states is decreased, which promotes carrier transfer, inhibits dark-state recombination, thereby improving the filling factor, short-circuit current density and open-circuit voltage of the device, and further improving the power conversion efficiency of the device. It is worth noting that among the three PEAX materials used for passivation, PEACl has the best passivation effect, and the highest efficiency of the device after PEACl passivation is 5.74 %. The study provides useful information on passivation methods for tin-based perovskite solar cells.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125293"},"PeriodicalIF":3.2,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xin-Ya Zhang , Pei-Pei Yin , Shu-Yao Yang , Yan Li , Ao Zhang , Kun-Yan Fu , Xiao-Gang Yang , Lu-Fang Ma
{"title":"Charge transfer of acridine based hybrid metal halide for light-emitting diode","authors":"Xin-Ya Zhang , Pei-Pei Yin , Shu-Yao Yang , Yan Li , Ao Zhang , Kun-Yan Fu , Xiao-Gang Yang , Lu-Fang Ma","doi":"10.1016/j.jssc.2025.125292","DOIUrl":"10.1016/j.jssc.2025.125292","url":null,"abstract":"<div><div>The development of charge transfer materials accompanied by local excited state have been extensively studied in recent years owing to their potential applications in the field of photodetector, photocatalytic and solid-state lighting. Herein, the assembly of acridine (AD) organic cations and [ZnCl<sub>4</sub>]<sup>2-</sup> anions afforded one organic–inorganic hybrid complex [(AD)<sub>2</sub>(ZnCl<sub>4</sub>)] (<strong>1</strong>), which can be facilely synthesized in ethanol solution at room temperature for a few minutes. The alternately arranged AD cation π-conjugated system and [ZnCl<sub>4</sub>]<sup>2-</sup> inorganic anion tetrahedrons enable this hybrid complex with the mixture of local excited and charge transfer characteristic. It shows bright green light emission with long lifetime of 16.31 ns and quantum yield of 53 %. Theoretical calculations provided detailed energy level, band gap and charge distribution information of <strong>1</strong>. Successful fabrication of green phosphor-converted light-emitting diode (LED) device making this hybrid complex perfect candidate for solid-state lighting material.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125292"},"PeriodicalIF":3.2,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Thermodynamic behaviour of the τ11-Al4Fe1.7Si solid solutions from 0 K to 1270 K","authors":"P. Lafaye, J. Jofre, J.-P. Harvey","doi":"10.1016/j.jssc.2025.125257","DOIUrl":"10.1016/j.jssc.2025.125257","url":null,"abstract":"<div><div>This study discusses the atomic interactions between Al and Si in the mixed sites of the <span><math><msub><mrow><mi>τ</mi></mrow><mrow><mn>11</mn></mrow></msub></math></span>-Al<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>Fe<sub>1.7</sub>Si solid solution structure, with respect to chemical composition and temperature. We first investigated the crystal structure of the <span><math><msub><mrow><mi>τ</mi></mrow><mrow><mn>11</mn></mrow></msub></math></span>-Al<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>Fe<sub>1.7</sub>Si solid solution using Density Functional Theory (DFT), confirming recent findings suggesting significant changes to the solution structure. Subsequently, we quantified the 0 K short-range ordering (SRO) in the structure by analysing the coordination polyhedra of the mixed sites and calculating the energies of structures with mixed Al/Si occupations. Our results indicate that the SRO contribution can be neglected. In addition, we generated all the end-members corresponding to the substitution of Al by Si on the mixed sites of the structure and considering site 2<span><math><mi>d</mi></math></span> as occupied by Fe or vacant. We calculated the formation enthalpies of these end-members by DFT and determined their isobaric heat capacities by using a Debye–Wang model together with the DFT calculations of their equation of state. Using these calculations, we determined Si site fractions over a temperature range from 0 K to the decomposition temperature of the solid solution, applying a model derived from the Bragg–Williams approximation. Our findings enable us to propose reliable sublattice model for the solid solution, which differ significantly from existing models in the literature.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125257"},"PeriodicalIF":3.2,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
João G. de Oliveira Neto , Anna R.P. Valerio , Luiz F.L. da Silva , Luzeli M. da Silva , Heloisa N. Bordallo , Francisco F. de Sousa , Adenilson O. dos Santos , Rossano Lang
{"title":"Design, characterization, and insights theoretical on (NH4)2Fe0.11Ni0.89(SO4)2(H2O)6 crystal: A novel Tutton salt for UV-B optical filters and thermochemical heat storage batteries","authors":"João G. de Oliveira Neto , Anna R.P. Valerio , Luiz F.L. da Silva , Luzeli M. da Silva , Heloisa N. Bordallo , Francisco F. de Sousa , Adenilson O. dos Santos , Rossano Lang","doi":"10.1016/j.jssc.2025.125291","DOIUrl":"10.1016/j.jssc.2025.125291","url":null,"abstract":"<div><div>This study presents a comprehensive analysis of the structural, geometric, morphological, electronic, thermal, and vibrational properties of a novel mixed Tutton salt (NH<sub>4</sub>)<sub>2</sub>Fe<sub>0.11</sub>Ni<sub>0.89</sub>(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub>. This compound marks the first Tutton-type crystal incorporating Fe<sup>2+</sup> and Ni<sup>2+</sup> cations at the divalent sites, offering unexplored possibilities. The Fe/Ni elemental ratio was determined by energy-dispersive X-ray spectroscopy. Structural and geometric parameters obtained from X-ray powder diffraction and Rietveld refinement reveal that the material crystallizes in a monoclinic symmetry within the <em>P</em>2<sub>1</sub>/<em>a</em> space group, exhibiting structural isomorphism typical of Tutton salts. SEM images show that the crystal surface grows through the spreading of single layers or the lateral advancement of growth steps. First-principles calculations using density functional theory support the structural and geometric data, experimental Raman and FTIR spectra, and predict an electronic bandgap of approximately 4 eV, derived from the band structure and projected density of states. A complementary theoretical study using 3D Hirshfeld surfaces and 2D fingerprint mappings identifies the H⋯O/O⋯H intermolecular contacts as the primary interactions stabilizing the crystal. The unit cell features a low void percentage (7.42 %), implying high lattice energy between the molecular fragments [NH<sub>4</sub>], [SO<sub>4</sub>], and [Fe/Ni(H<sub>2</sub>O)<sub>6</sub>]. Thermally, the crystal remains stable between 300 and 360 K, with phase transformation occurring at higher temperatures, involving full dehydration and the formation of anhydrous salt, followed by a solid-solid phase transition (recrystallization) and material decomposition. A high energy storage density (2.11 GJ/m<sup>3</sup>) was calculated from dehydration reaction enthalpy. Based on these findings, the mixed crystal (NH<sub>4</sub>)<sub>2</sub>Fe<sub>0.11</sub>Ni<sub>0.89</sub>(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub> is a promising candidate for UV-B optical filters and thermochemical heat storage applications. Overall, the results suggest that occupying the divalent sites of a Tutton structure with different cations allows for tuning electronic, optical, and thermochemical parameters, offering the potential for developing tailored materials.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"347 ","pages":"Article 125291"},"PeriodicalIF":3.2,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143576942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Maomao Guo , Wenhui Zhang , Wenhua Pang , Zherui Zhang , Zhuangzhuang Xiong , Qizi Wu , Fuqiu Ma , Guixiang Wang
{"title":"Synthesis of mixed ligand MOF-BBZ and adsorption of U(VI) in seawater","authors":"Maomao Guo , Wenhui Zhang , Wenhua Pang , Zherui Zhang , Zhuangzhuang Xiong , Qizi Wu , Fuqiu Ma , Guixiang Wang","doi":"10.1016/j.jssc.2025.125277","DOIUrl":"10.1016/j.jssc.2025.125277","url":null,"abstract":"<div><div>Efficient uranium extraction from seawater requires adsorbents with high capacity and selectivity. A zirconium-based metal-organic framework (MOF-BBZ) was synthesized via a one-pot method employing 1,3-benzenedicarboxylic acid (H<sub>2</sub>BDC) and 1,3,5-benzenetricarboxylic acid (H<sub>3</sub>BTC) as mixed ligands. Structural characterization by FT-IR, TGA, and XRD confirmed its robustness. At pH 10, MOF-BBZ achieved a maximum U(VI) adsorption capacity of 361.6 mg/g (C<sub>0</sub> = 50 mg/L,T = 298.15 K). The Freundlich isotherm and pseudo-second-order kinetics best described adsorption behavior, while thermodynamic analysis indicated spontaneity (ΔG = −4.812 kJ/mol) and endothermicity (ΔH = 19.055 kJ/mol). Crucially, MOF-BBZ maintained >77.0 % U(VI) selectivity in seawater containing competing ions (e.g., Zn<sup>2+</sup>, Pb<sup>2+</sup>), demonstrating its practical potential for uranium recovery.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125277"},"PeriodicalIF":3.2,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. Manjunatha , S.P. Kubrin , Jagadeesha Angadi V , Anuj Kumar , M. Atif , Chander Prakash , Ashok Kumar , Mohd Ubaidullah , Nagaraj Basavegowda , Shifa Wang , Sheng Yun Wu , Anna Bajorek , S.O. Manjunatha , Vinayak Pattar
{"title":"Structural, electronic, and magnetic properties of lithium-doped magnesium ferrite nanoparticles","authors":"K. Manjunatha , S.P. Kubrin , Jagadeesha Angadi V , Anuj Kumar , M. Atif , Chander Prakash , Ashok Kumar , Mohd Ubaidullah , Nagaraj Basavegowda , Shifa Wang , Sheng Yun Wu , Anna Bajorek , S.O. Manjunatha , Vinayak Pattar","doi":"10.1016/j.jssc.2025.125268","DOIUrl":"10.1016/j.jssc.2025.125268","url":null,"abstract":"<div><div>This study investigates the structural, microstructural, electronic, and magnetic properties of lithium-doped magnesium ferrite nanoparticles (Mg<sub>1-x</sub>Li<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub>) with varying lithium concentrations (x = 0, 0.005, 0.01, 0.015, 0.02, 0.025, 0.03). Samples were synthesized via solution combustion synthesis and characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and Mössbauer spectroscopy. XRD results confirm the formation of a single-phase spinel cubic structure, with a decrease in lattice parameters and crystallite size observed as lithium content increases. SEM analysis reveals uniform and homogeneous particle distribution, with a slight refinement in grain size with higher lithium doping. EDX confirms the presence of magnesium, iron, and oxygen, but lithium detection is limited due to its low atomic number and associated X-ray energy. XPS analysis indicates the chemical surface states of the composites, showing major photoemission peaks for Mg, Fe, and O, with a weak lithium signal due to low photoemission cross sections. Mössbauer spectra indicate superparamagnetic behavior at room temperature, transitioning to Zeeman splitting at 15K, providing insights into the local environments of Fe<sup>3+</sup> ions. The findings highlight the impact of lithium doping on the structural, electronic, and magnetic properties of MgFe<sub>2</sub>O<sub>4</sub>, suggesting potential applications in magnetic storage devices and catalysis.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"347 ","pages":"Article 125268"},"PeriodicalIF":3.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zhiyuan Jin, Chang Liu, Yuhang Du, Guohong Tang, Chi Wang, Wei Huang, Baojun Chen, Zhiyu He
{"title":"Growth and characterization of CsCu2I3 single crystal for X-ray detection with a modified Bridgman method","authors":"Zhiyuan Jin, Chang Liu, Yuhang Du, Guohong Tang, Chi Wang, Wei Huang, Baojun Chen, Zhiyu He","doi":"10.1016/j.jssc.2025.125288","DOIUrl":"10.1016/j.jssc.2025.125288","url":null,"abstract":"<div><div>Lead-free copper halide CsCu<sub>2</sub>I<sub>3</sub> crystal is a potential detector material for high-energy rays because of its wide band gap (3.54 eV), large relative molecular mass, strong absorption of high-energy rays, and low hygroscopicity in the air environment. In this study, a single crystal of CsCu<sub>2</sub>I<sub>3</sub> with 27 mm in diameter and 55 mm in length, the largest reported size, was successfully grown using a modified Bridgman method. It has a high degree of transparency and the transmittance is more than 90 % in the range of 4∼22 μm. An Au/CsCu<sub>2</sub>I<sub>3</sub> SC/Au detector was fabricated and tested, showing a resistivity of 1.08 × 10<sup>11</sup> Ω cm. The X-ray responsivity of CsCu<sub>2</sub>I<sub>3</sub> single crystals was investigated using a corresponding high-energy ray detector. The device exhibited a fast response time (<0.1 s), a high switching ratio (180), and a response sensitivity of 77.61 μC·Gy<sub>air</sub><sup>−1</sup>·cm<sup>−1</sup> under an electric field strength of 10 V mm<sup>−1</sup>. The successful growth of such a large CsCu<sub>2</sub>I<sub>3</sub> single crystal demonstrates the potential for producing high-quality single crystals, which are essential for practical applications.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125288"},"PeriodicalIF":3.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiaoying Nie , Xue Han , Shandong Yu , Wei Liu , Yu Yang
{"title":"Embedding gold nanoclusters in metal-organic frameworks as a dual-channel hydrogel optical sensor for hydrogen sulfide detection","authors":"Xiaoying Nie , Xue Han , Shandong Yu , Wei Liu , Yu Yang","doi":"10.1016/j.jssc.2025.125283","DOIUrl":"10.1016/j.jssc.2025.125283","url":null,"abstract":"<div><div>Simple, efficient, and real-time monitoring technologies for hydrogen sulfide (H<sub>2</sub>S) are essential considering its significance role in environmental and physiological scenarios. However, on-site detection of H<sub>2</sub>S is challenged by weak anti-interference capability, poor selectivity, and complex operation. Here, we introduce a dual-channel hydrogel sensor combining fluorescence and colorimetric channels, which is portable for H<sub>2</sub>S detection. By adopting the \"bottle-around-ship\" strategy to incorporate gold nanoclusters (AuNCs) within metal-organic-frameworks (MOFs), the luminescence efficiency and stability of the sensor were enhanced, which can be ascribed to the spatial confinement effect. This composite material exhibits low detection limits (5.4 μM), rapid response (<30 s), robust resistance to interference, and integration capabilities with smartphones. The independent fluorescence and colorimetric channels of the hydrogel sensor enable selective H<sub>2</sub>S responses when exposed to UV and visible light. Additionally, by combining dual-mode responses with logic devices, this hydrogel platform enables fast and precise H<sub>2</sub>S identification. This approach presents a promising pathway for advancing portable H<sub>2</sub>S detection technologies.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125283"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xia Shao , Zhida Tan , Lei Xia , Yanlin Guo , Shaoxun Li , Simiao Sha , Jiancheng Li , Qun Luo , Wenxian Li , Bin Liu , Qian Li
{"title":"Theoretical investigation on aging precipitation mechanisms and precipitation strengthening effect of Mg-Gd alloy","authors":"Xia Shao , Zhida Tan , Lei Xia , Yanlin Guo , Shaoxun Li , Simiao Sha , Jiancheng Li , Qun Luo , Wenxian Li , Bin Liu , Qian Li","doi":"10.1016/j.jssc.2025.125285","DOIUrl":"10.1016/j.jssc.2025.125285","url":null,"abstract":"<div><div>Magnesium gadolinium (Mg-Gd) alloys have received increasing attention as the lightest structural materials. Although a large number of experimental results have been reported, the aging precipitation mechanism of Mg-Gd alloys is still unclear. In this work, the elastic strain energy, formation energy, and interface energy of existed precipitates in Mg-Gd alloy is studied, and their underlying mechanism is analyzed. It is found that the habit planes of β′, β<sub>F</sub>′ and β<sub>T</sub> are the (100) plane (or the (11 <span><math><mover><mn>2</mn><mo>-</mo></mover></math></span> 0) plane in the hexagonal system), but β″ cannot form long-range ordered structures. The phase transition resistance of β<sub>F</sub>′ is greater than that of β′, causing β<sub>F</sub>′ to precipitate after β′, while the negative interface energy and larger strain energy lead to the precipitation of β<sub>T</sub> after β′. Moreover, the influence of the size and volume fraction of precipitates on the strengthening effect caused by precipitates is also calculated. The strengthening effect of β′ is predicted to be the best among the four coherent precipitates. These findings offer guidelines for the design of high-performance Mg-Gd alloys.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125285"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}