Solid State Sciences最新文献

{"title":"A novel metal-free nanomaterial P-CN/BC/NCDs preparation and its performance of photocatalytic degradation","authors":"Xiaoling Liu ,&nbsp;Meng Wen ,&nbsp;Qi Guo ,&nbsp;Gang Wang ,&nbsp;Pengcheng Hao ,&nbsp;Wanyi Liu ,&nbsp;Haijuan Zhan ,&nbsp;Xiaoyan Chen ,&nbsp;Heping Li","doi":"10.1016/j.solidstatesciences.2024.107717","DOIUrl":"10.1016/j.solidstatesciences.2024.107717","url":null,"abstract":"<div><div>The development of photocatalysts with high charge separation and migration efficiencies for environmental remediation using sunlight had been a research priority. In this study, a ternary composite photocatalyst, P-CN/BC/NCDs, was successfully synthesized by thermal condensation and hydrothermal methods, incorporating graphitic carbon nitride (P-CN), biochar (BC), and nitrogen-doped carbon quantum dots (NCDs). Alizarin red S (ARS) was selected as the model pollutant to evaluate the photocatalytic degradation performance. P-CN/BC/NCDs exhibited enhanced photocatalytic degradation performance under visible light irradiation, with a 4.5-fold improvement compared to P-CN alone. The optimally NCDs-loaded P-CN/BC nanocomposites exhibited high visible light absorption and high specific surface area. The increased photocatalytic activity was further confirmed by the increase in photocurrent intensity and the decrease in fluorescence intensity and resistance. XPS and FT-IR tests showed that NCDs, as co-catalysts of P-CN/BC, effectively promoted charge separation through ether bonds and electrostatic interactions. It was experimentally verified by free radical trapping experiments and EPR tests that •O₂⁻ was the primary active species in the photocatalytic process, while •OH served as an auxiliary site during the degradation process. Cyclic experiments demonstrated high reusability and excellent stability, with an activity exceeding 93.8 %. Decomposition intermediates and reaction pathways were identified by liquid-quality analysis. Photocatalyst pervasiveness was evaluated by using different pollutants including methyl orange (MO), rhodamine B (Rh B) under similar conditions. This design concept of functional synergistic modification of P-CN materials holds promise for application in various fields.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107717"},"PeriodicalIF":3.4,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424665","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":"Effects of heteroatom-doped hierarchical porous carbon on hydrogen storage properties of MgH2","authors":"R. Li ,&nbsp;J. Zhang ,&nbsp;X.J. Zhou ,&nbsp;X.T. Pang ,&nbsp;X.X. Ji ,&nbsp;J.F. Duan ,&nbsp;X.Z. Lu ,&nbsp;X.M. Chen ,&nbsp;J.H. Li ,&nbsp;D.W. Zhou","doi":"10.1016/j.solidstatesciences.2024.107716","DOIUrl":"10.1016/j.solidstatesciences.2024.107716","url":null,"abstract":"<div><div>In this paper, the nitrogen doped (N-HPC), nitrogen and phosphorus co-doped hierarchical porous carbon (NP-HPC) are prepared by cross-linking phytic acid and poly pyrrole/aniline precursor, respectively. They are mixed with MgH₂ by high-energy ball milling, and then their effects and mechanisms on the hydrogen absorption and desorption properties of MgH₂ are investigated. Meanwhile, the hydrogen storage properties of MgH₂ added with graphite (G) are also compared. The results show that the additions of NP-HPC, N-HPC, and G all exhibit the catalytic effect on the hydrogen absorption and desorption of MgH₂. As for the hydrogen desorption, the catalytic effect is enhanced in the order of N-HPC, G and NP-HPC. Compared with pure MgH₂, the hydrogen desorption temperature is reduced by 65.3 °C, 79.6 °C and 91.1 °C, respectively. Among them, the MgH₂ + NP-HPC system can release 5.17 wt% hydrogen at 300 °C within 30 min. First-principles calculations reveal that the P-doped and vacancy-containing carbon materials significantly reduce the H₂ recombination barrier from the surface of MgH₂ and distort the atomic structure of near-surface layer of MgH₂, which in turn weakens the Mg-H bond strength. This may be the intrinsic reason for the excellent catalytic effect of NP-HPC and vacancy-containing G on the hydrogen desorption performance of MgH₂.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107716"},"PeriodicalIF":3.4,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424667","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":"Influence of gadolinium doping on structural, optical, and magnetic properties of CuS nanostructures","authors":"Sree Sesha Sudha Gayatri B,&nbsp;Madhusudhana Rao N","doi":"10.1016/j.solidstatesciences.2024.107714","DOIUrl":"10.1016/j.solidstatesciences.2024.107714","url":null,"abstract":"<div><div>To examine the effect of rare earth ions on CuS nanostructures, a series of Gadolinium-doped copper sulphide (Cu_1-xGd_xS) nanostructures were synthesized through the hydrothermal method. These nanostructures were prepared at x = 0, 1, 3, 5, and 7 at. % concentrations. The prepared samples’ structural, optical, and magnetic characteristics were investigated. Powder X-ray diffraction and Raman analysis were performed to examine the structural analysis of the samples and confirm the existence of a covellite phase hexagonal structure. XPS analysis was conducted to study the valence states. Observations of the surface morphology study from FESEM reveal the formation of flower-shaped structures resembling nanospheres, while at lower magnification nanoflakes were observed. Optical reflectance spectra were recorded using UV–Vis spectroscopy, which showed the increase in bandgap as the concentration of Gd rises. The fluorescence spectrophotometer was utilized for the analysis of room-temperature photoluminescence. The prepared samples showed significant emission peaks at 435 nm. Fluorescence lifetime studies were carried out to confirm the fluorescence decay of CuS nanostructures doped with Gd. Magnetic measurements revealed that prepared samples exhibit an unexpected superparamagnetic nature at room temperature.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107714"},"PeriodicalIF":3.4,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424663","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":"Photoluminescence and thermally stimulated luminescence properties of Sr3Y(PO4)3 single crystals doped with dy","authors":"Haruaki Ezawa ,&nbsp;Kai Okazaki ,&nbsp;Yuma Takebuchi ,&nbsp;Takumi Kato ,&nbsp;Daisuke Nakauchi ,&nbsp;Noriaki Kawaguchi ,&nbsp;Takayuki Yanagida","doi":"10.1016/j.solidstatesciences.2024.107715","DOIUrl":"10.1016/j.solidstatesciences.2024.107715","url":null,"abstract":"<div><div>Sr₃Y(PO₄)₃ (SYPO) is recognized as a highly promising material for dosimetry applications, owing to its dosimetric properties. In this work, we synthesized the SYPO single crystals doped with 0.1, 0.5, 1, and 5 % Dy using the floating zone furnace to evaluate the photoluminescence and thermally stimulated luminescence (TSL) characteristics. All the SYPO single crystals doped with Dy exhibited emission peaks at 480, 580, 670, and 760 nm in PL and TSL spectra. These emission peaks were typical for the 4f–4f transitions of Dy³⁺ ions. The SYPO single crystal doped with 0.1 % Dy displayed a glow peak in the TSL glow curve at 70 °C. The SYPO single crystals doped with 0.5, 1, and 5 % Dy showed two glow peaks at approximately 70 and 110 °C. The SYPO single crystal doped with 0.5 % Dy exhibited the highest TSL intensity with a lower detection limit of 0.1 mGy. The SYPO single crystal doped with 0.5 % Dy showed a spatial resolution of 50.0 μm after X-ray irradiation of 1Gy.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107715"},"PeriodicalIF":3.4,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424664","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":"Thermal expansion in Prussian Blue analogs M3[Cr(CN)6]2.nH2O (M = Mn, Fe, Co, Ni)","authors":"Sourav Adak ,&nbsp;Luke L. Daemen ,&nbsp;Monika Hartl ,&nbsp;Aman Kumar Pandey ,&nbsp;Heinz Nakotte","doi":"10.1016/j.solidstatesciences.2024.107712","DOIUrl":"10.1016/j.solidstatesciences.2024.107712","url":null,"abstract":"<div><div>Thermal expansion in Prussian Blue Analogs (PBAs) M₃[Cr(CN)₆]₂.nH₂O (M = Mn, Fe, Co, Ni; n = 10–16) was studied using powder X-ray diffraction (XRD) as a function of temperature in the range 123–298 K. Standard chemical precipitation was used to prepare the materials and they were characterized using standard characterization techniques XRD, X-ray fluorescence (XRF), thermogravimetric analysis (TGA) and Fourier transform infrared (FTIR) spectroscopy. All materials were found to crystallize in the cubic structure with space group <span><math><mrow><mi>F</mi><mi>m</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span>. Strong compositional dependence of thermal expansion is found in this series of PBAs. While Mn₃[Cr(CN)₆]₂.12H₂O and Ni₃[Cr(CN)₆]₂.16H₂O show positive thermal expansion (PTE) behavior the other two PBAs, Fe₃[Cr(CN)₆]₂.10H₂O and Co₃[Cr(CN)₆]₂.14H₂O, show strong negative thermal expansion (NTE) behavior with as large coefficient of thermal expansion (CTE) as −19.7 x 10⁻⁶ K⁻¹ (for M = Fe) in the temperature range 123–223 K. For the PBAs showing NTE, the magnitude of NTE coefficients can be correlated with the trends for M cation size and cell (or lattice) parameter.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107712"},"PeriodicalIF":3.4,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357045","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":"Synthesis of nanosized phases with a garnet structure using supercritical СО2 fluid","authors":"A.I. Kolobanov ,&nbsp;V.V. Fomichev ,&nbsp;A.S. Sigov ,&nbsp;A.S. Kumskov ,&nbsp;A.M. Ionov ,&nbsp;R.N. Mozhchil","doi":"10.1016/j.solidstatesciences.2024.107710","DOIUrl":"10.1016/j.solidstatesciences.2024.107710","url":null,"abstract":"<div><div>A method was developed for the production of nanosized complex oxides and oxysulfides. The first stage uses supercritical СО₂ fluid (SAS – supercritical antisolvent method). This approach makes it possible to obtain precursor-free complex oxides in a narrow nanoscale range. Nanosized rare-earth iron garnets with the general formula R₃Fe₅O₁₂, where R is a rare earth element, were obtained and studied by physicochemical methods. The resulting samples have a size of less than 100 nm, exhibit ferromagnetic ordering, and can be used as soft magnetic materials. The multi-stage method for the preparation of complex oxysulfides was not previously demonstrated anywhere in the literature. The method involves three stages. At the first stage, a nanosized X-ray amorphous solid solution of the original salts is obtained using the SAS method. Then a nanosized X-ray amorphous component – the oxide phase – is obtained by annealing in a furnace. After this, the resulting oxide phase is mixed with the disulfide of a transition element (Nb, Mo), and high-temperature annealing is performed in an evacuated quartz ampoule. As a result, compact and nanosized phases of the composition Eu₃Fe_5-3/2xMo_x□_1/2xO_12-2xS_2x and Eu₃Fe_5-3/2xNb_x□_1/2xO_12-2xS_2x, where x = 0.15, were obtained for the first time. The introduction of the sulfide component, namely NbS₂, into the garnet structure increases its magnetic parameters by the factor of 1.5.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107710"},"PeriodicalIF":3.4,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357044","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":"Research on electrical conductive properties of thulium-doped calcium zirconate solid electrolyte","authors":"Fei Ruan,&nbsp;Chonggui Lei,&nbsp;Xi Wu,&nbsp;Jinxiao Bao,&nbsp;Fen Zhou,&nbsp;Jianquan Gao,&nbsp;Guoqi Liu","doi":"10.1016/j.solidstatesciences.2024.107713","DOIUrl":"10.1016/j.solidstatesciences.2024.107713","url":null,"abstract":"<div><div>To further investigate the electrochemical performance of Tm doped CaZrO₃ electrolyte, the CaZr_{1<em>−x</em>}Tm_<em>x</em>O_{3<em>−α</em>} (<em>x</em> = 0, 0.025, 0.05, 0.075 and 0.1) solid electrolyte specimens were prepared by high temperature solid state method. The phase structure and microstructure of the electrolyte samples were analyzed by Raman spectrum, XRD and SEM. The electrical conductivity of the specimen was measured at the temperature of 673∼1373K in hydrogen-rich and oxygen-rich atmosphere by the two-terminal AC impedance spectroscopy method. The H/D isotope effect of the specimen at different temperature was tested to confirm the dominant conducting carrier in predetermined temperature and atmosphere. It is found that proton is the dominant charge carrier both in oxygen-rich and hydrogen-rich atmosphere at the lower temperature below 1073 K. However, at higher temperature above 1073K, the predominant charge carrier seems to be oxygen ion vacancy in hydrogen-rich, whereas to be electron hole in oxygen-rich atmosphere, based on the analysis of the atmospheric dependence of the electrical conductivity. Moreover, partial conductivities of conducting species, the active doping amount of Tm and the standard Gibbs free energy changes for interstitial proton production by dissolution of water and hydrogen in Tm doped electrolyte were estimated based on crystal defect chemistry theory.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107713"},"PeriodicalIF":3.4,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326607","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":"Computational advances for energy conversion: Unleashing the potential of thermoelectric materials","authors":"Kanchana Venkatakrishnan,&nbsp;Vineet Kumar Sharma,&nbsp;Sushree Sarita Sahoo","doi":"10.1016/j.solidstatesciences.2024.107707","DOIUrl":"10.1016/j.solidstatesciences.2024.107707","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Thermoelectric (TE) materials have lately attracted a lot of attention and sparked a flurry of research because of their potential for energy conversion and broad spectrum of applications, including waste heat recovery, thermocouples, sensors, and refrigeration. Additionally, they could potentially be able to offer extremely effective and eco-friendly methods for energy production and harvesting, which might aid in addressing the world's energy concerns. Concerning the advancement in condensed matter physics, although a plethora of research has been devoted to identifying suitable TE materials over the years, there is still scope for the exploration of new materials. This review article strives to project extensive progress in the field of thermoelectricity, commencing with a discussion on various classes of TE materials scrutinized based on TE coefficients such as thermopower, power factor, and thermal conductivity computed within the framework of DFT, combined with an in-depth look at the computational techniques used. A wide range of prospective TE material classes, including chalcogenides, pnictides, oxides, perovskites, transition metal dichalcogenides (TMD), and a few more, are meticulously addressed, stressing the unique characteristics of each class in separate sections and subsections. SrAgChF (Ch = S, Se, Te), with its superlattice structure, boasts high thermopower for both carriers, making it ideal for power generation. Similarly, ThOCh (Ch = S, Se, Te) and NbX&lt;sub&gt;2&lt;/sub&gt;Y&lt;sub&gt;2&lt;/sub&gt; (X = S, Se, Y = Cl, Br, I) chalcogen materials exhibit significant thermoelectric properties in both bulk and monolayer forms. Fe&lt;sub&gt;2&lt;/sub&gt;GeCh&lt;sub&gt;4&lt;/sub&gt; (Ch = S, Se, Te) demonstrates exceptional anisotropic TE characteristics, advantageous for device applications. Structurally resembling chalcopyrites, Zn-based pnictides show high efficiency, validated by the analysis of power factor scaled by temperature and relaxation time (&lt;em&gt;S&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;σT&lt;/em&gt;/&lt;em&gt;τ&lt;/em&gt;: where S is thermopower, &lt;em&gt;σ&lt;/em&gt; is electrical conductivity, &lt;em&gt;S&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;σ&lt;/em&gt; is power factor, T is temperature and &lt;em&gt;τ&lt;/em&gt; is the relaxation time). Moreover, CaLiPn (Pn = As, Sb, Bi) emerges as more favorable for TE applications than SrLiAs, displaying low lattice thermal conductivity. Among transition metal dichalcogenides (TMDs), OsX&lt;sub&gt;2&lt;/sub&gt; (S, Se, Te) exhibits high thermopower, while FeS&lt;sub&gt;2&lt;/sub&gt; displays remarkable thermoelectric properties in both marcasite and pyrite structural phases. In exploring 2D materials akin to graphene, ReS&lt;sub&gt;2&lt;/sub&gt;'s TE properties have been scrutinized across various forms, showcasing significant potential, especially when tailored for flexibility. Compounds like CaSrX (X = Si, Ge, Sn, Pb) and ZnGeSb&lt;sub&gt;2&lt;/sub&gt; exhibit notable TE features, indicating avenues for strain-engineered modulation of TE properties. Lattice dynamics play a pivotal role in TE efficiency, driving investigations into phonon dispersio","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107707"},"PeriodicalIF":3.4,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357046","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":"Optical parameters and gamma shielding quality of sodium-borate glasses: The relative contribution of Bi2O3, SrO, and Li2O","authors":"M.S. Al-Buriahi ,&nbsp;Norah Alomayrah ,&nbsp;Jamila S. Alzahrani ,&nbsp;Sultan Alomairy ,&nbsp;Z.A. Alrowaili ,&nbsp;I.O. Olarinoye ,&nbsp;Amani Alalawi ,&nbsp;Alaa Hammoud","doi":"10.1016/j.solidstatesciences.2024.107711","DOIUrl":"10.1016/j.solidstatesciences.2024.107711","url":null,"abstract":"<div><div>The optical quality and compositional flexibility of borate glasses make them attractive materials for optical applications, nuclear waste containment, transparent radiation shields and many other applications in the nuclear and allied industries. This study presents the physical, optical, and gamma transmission data of the sodium borate glass structure: 75B₂O₃ – 15Na₂O – 9.5x – 0.5Nd₂O_3; for <em>x</em> = Bi₂O₃ (BiNd), SrO (SrNd), and Li₂O (LiNd). The glasses were prepared using the traditional melt-and-quench technique. The influence of Bi₂O₃, SrO, and Li₂O on the physical attributes, optical constants, and gamma radiation interaction coefficients was probed using standard laboratory procedures and software. The density of BiNd, SrNd, and LiNd was 3.32, 2.43, and 2.24 g/cm³, respectively. The molar volume of the glasses followed the trend: BiNd &gt; SrNd &gt; LiNd. The optical constants of the glasses, such as refractive index, metallization criterion, molar refractivity, molar polarizability, reflectance loss, and optical transmission, showed a wide fluctuation with respect to glass composition. The values of the gamma mass attenuation coefficients for 15 keV–15 MeV photons were in the range 0.0316–45.0225 cm²/g for BiNd, 0.0206–5.4940 cm²/g for SrNd, and 0.0184–3.4603 cm²/g for LiNd. Generally, density has a positive correlation with the gamma absorption prowess of the investigated xNd glasses. A correlation between the optical and shielding parameters was highlighted in this study. The xNd glasses, especially SrNd and BiNd, are preferred as transparent radiation protection barriers, in contrast to some conventional Pb-based glasses, from environmental and public health perspectives. This glass composition is therefore unique and its properties are essentially useful in optical and radiation technologies.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107711"},"PeriodicalIF":3.4,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322359","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":"What is the true ground state of intermetallic compound Fe3Al?","authors":"M. Všianská ,&nbsp;M. Šob","doi":"10.1016/j.solidstatesciences.2024.107709","DOIUrl":"10.1016/j.solidstatesciences.2024.107709","url":null,"abstract":"<div><div>We discuss recent doubts about the true ground-state (GS) structure of the intermetallic compound Fe₃Al. It seems that it should be the D0₃ structure (observed experimentally), but there are some considerations that, perhaps, D0₃ might be a high-temperature (&gt;400 K) structure and the GS at 0 K might be the L1₂ structure because there might be a high energy barrier between both structures and, when the temperature is lowered, the system is not able to transform into the (perhaps) lower-energy L1₂ structure. To elucidate this problem, we re-interpret our recent extended ab initio electronic structure calculations for Fe₃Al performed with the help of the VASP code and using various exchange-correlation energies within the generalized gradient approximation (GGA). Regrettably, some calculations provide the L1₂ and some of them D0₃ as the GS structure.</div><div>To resolve this question, we performed further calculations testing 9 frequently applied metaGGAs, such as TPSS, revTPSS, M06-L, SCAN(-L), rSCAN(-L) and r²SCAN(-L) representing a higher rung of the Jacob's ladder. It turns out that also here some meta-GGAs lead to L1₂ and some others to D0₃ GS structure and, again, we cannot decide.</div><div>In this way, the present results represent the very first step on the way to understand the energetics of the Fe₃Al compound and its ground state. We hope they may motivate future theoretical and experimental work in this direction.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"157 ","pages":"Article 107709"},"PeriodicalIF":3.4,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142320263","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}