{"title":"AFM nanoindentation-based study of thickness effects on the pseudoelastic behavior of Ni-Mn-Ga thin films","authors":"Simón Roa , Martín Sirena , Pablo Domenichini , Gonzalo Abarzúa","doi":"10.1016/j.cplett.2025.142171","DOIUrl":"10.1016/j.cplett.2025.142171","url":null,"abstract":"<div><div>In freestanding form or attached to the substrate, Ni-Mn-Ga Shape Memory Alloys (SMAs) thin films and their near-stoichiometric configurations have attracted interest in recent years for applications in next-generation MEMS technologies. Thin films' capacity to recover stress-induced strain energy and total strain are critical to assess their potential for applications in these technologies. However, these capacities have not been extensively explored in this kind of alloys, especially at the nanoscale. In this work, we report a study of these aspects at the nanoscale in near-stoichiometric Ni<sub>2</sub>MnGa thin films by Atomic Force Microscopy (AFM)-assisted nanoindentation technique. Films with thickness (<span><math><mi>t</mi></math></span>) of 100, 250 and 500 [nm] fabricated on MgO(001) monocrystalline substrates by DC magnetron sputtering were studied. Results show that films exhibit a high capacity to recover stress-induced strain energy (> 70 % of the total strain energy) for relatively high indentation depths (> 0.3<span><math><mi>t</mi></math></span>). Pseudoelasticity effects were observed under certain film size and indentation depths conditions, which was evidenced by the presence of practically no mechanical hysteresis (plastic strain) concerning maximum strains that are comparable to the films' thicknesses. This behavior was observed together with considerable strain energy dissipation, suggesting the emergence of the pseudoelastic response due to stress-induced martensitic transformation. Our results suggest that the pseudoelastic behavior is strongly dependent on the film thickness, which seems to involve a competition between substrate-induced hardening effects and bulk martensitic transformation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142171"},"PeriodicalIF":2.8,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144130887","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":"A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory","authors":"A.J.C. Varandas","doi":"10.1016/j.cplett.2025.142137","DOIUrl":"10.1016/j.cplett.2025.142137","url":null,"abstract":"<div><div>With atoms assumed as points, the query is whether melamine is <span><math><mrow><mn>2</mn><mi>D</mi></mrow></math></span> or <span><math><mrow><mn>3</mn><mi>D</mi></mrow></math></span>. The answer from this work is <span><math><mrow><mn>3</mn><mi>D</mi></mrow></math></span> at its equilibrium geometry but it may assume both forms when the zero-point harmonic vibrational energy is considered. Reasons for melamine’s high floppiness are discussed and the role of the “tiles” embedded on it examined using popular quantum chemistry methods in the spirit of quasi-molecule theory and a fragmentation approach. It is argued that melamine is yet another case of spontaneously broken symmetry. The validity of the reverse of the Lemma that grounds the theory for planarity is also discussed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"873 ","pages":"Article 142137"},"PeriodicalIF":2.8,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144099187","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":"Effect of annealing on the microstructure and optical properties of tetragonal SnO2 nanocrystals","authors":"Amarjyoti Kalita , Saurabh K. Sharma","doi":"10.1016/j.cplett.2025.142165","DOIUrl":"10.1016/j.cplett.2025.142165","url":null,"abstract":"<div><div>SnO<sub>2</sub> nanocrystals are synthesized by chemical co-precipitation method and are annealed at two different temperatures. Microstructural parameters are estimated with the help of Rietveld refinement and Williamson-Hall (WH) analysis. Crystallite size as well as lattice volume are observed to be increased while the lattice strain of the SnO<sub>2</sub> nanocrystals is found to be decreased with annealing temperature. The experimental band gap of SnO<sub>2</sub> nanocrystals is verified by DFT calculation and is found to be decreased with annealing temperature. Radiative transition route from Sn<sub>i</sub> to V<sub>O</sub><sup>+</sup> is completely blocked after the annealing of SnO<sub>2</sub> nanocrystals as revealed by the photoluminescence emission.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"873 ","pages":"Article 142165"},"PeriodicalIF":2.8,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144099133","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":"BiOBr quantum dots as low detection Ammonia sensors: Room temperature detection and adsorption mechanism analysis","authors":"Xuekun Yang , Fangrong Qin , Fang Chen , Peng Huang , Weiliang Wang , Haiming Huang , Yuxi Guo , Shaolin Zhang","doi":"10.1016/j.cplett.2025.142157","DOIUrl":"10.1016/j.cplett.2025.142157","url":null,"abstract":"<div><div>BiOBr quantum dots (QDs) were synthesized by aqueous phase method for room temperature ammonia detection. It was found that the BiOBr QDs exhibited a 65 % response to 100 ppm NH<sub>3</sub> with a low detection limit of 1.54 ppm. DFT calculations further demonstrated the excellent selectivity and reproducibility of the BiOBr QDs. The ultra-small size, high specific surface area, and abundant unsaturated edge sites of the BiOBr QDs facilitated the oxygen adsorption and charge transfer, enabling efficient room-temperature chemo- resistive sensing. These findings emphasize the importance of BiOBr QDs as high-performance materials for ammonia detection under ambient conditions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142157"},"PeriodicalIF":2.8,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115167","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":"Molecular dynamics study on the physical influence of water molecules on epoxy-amine curing","authors":"Jean-Baptiste Jouenne , Viwanou Hounkpati , Germain Clavier , Delphine Barbier , Laurent Cauret , Alexandre Vivet","doi":"10.1016/j.cplett.2025.142158","DOIUrl":"10.1016/j.cplett.2025.142158","url":null,"abstract":"<div><div>The physical influence of water molecules on epoxy-amine crosslinking reaction has been studied using reactive molecular dynamics simulations. An accelerated method called <em>Bondboost Method</em> was used with a ReaxFF force field to capture the entire reaction process of a complex epoxy-amine system at reasonable time scale. Results revealed that the network formation was accelerated due to water presence. Mean square displacement of molecules showed that water molecules increase polymer chain mobility and help amine groups to reach unreacted epoxy sites. This study brings new insights to physical phenomenon implied in the curing mechanism of epoxy-amine systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142158"},"PeriodicalIF":2.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144105200","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":"Investigation of structural, hydrogen storage mechanism, electronic and optical properties of B10N2H18-type hydrides for hydrogen storage","authors":"Yong Pan, Feihong Yang","doi":"10.1016/j.cplett.2025.142151","DOIUrl":"10.1016/j.cplett.2025.142151","url":null,"abstract":"<div><div>To explore novel hydrogen storage material with high hydrogen storage capacity, the crystal structure, hydrogen storage mechanism, electronic and optical properties of three AM<sub>10</sub>N<sub>2</sub>H<sub>18</sub> hydrides are studied by the first-principles method. The result shows that three AM<sub>10</sub>N<sub>2</sub>H<sub>18</sub> hydrides are thermodynamic stability under ground state. In particular, the hydrogen storage capacity of B<sub>10</sub>N<sub>2</sub>H<sub>18</sub>, C<sub>10</sub>N<sub>2</sub>H<sub>18</sub> and Al<sub>10</sub>N<sub>2</sub>H<sub>18</sub> is 11.68 wt%, 10.83 wt% and 5.70 wt%, respectively. Essentially, the high hydrogen storage capacity of these AM<sub>10</sub>N<sub>2</sub>H<sub>18</sub> hydrides is related to the [AM<sub>10</sub>H<sub>12</sub>] and [NH<sub>3</sub>] groups. In addition, three AM<sub>10</sub>N<sub>2</sub>H<sub>18</sub> hydrides not only show semiconductor properties, but also exhibit ultraviolet properties.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142151"},"PeriodicalIF":2.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070280","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":"Interference effect between crystal momentum channels in high-order harmonic generation","authors":"Cai-Ping Zhang, Bao-Xia Liu, Yu-Zhi Chen, Si-Hui Wang, Xiang-Yang Miao","doi":"10.1016/j.cplett.2025.142133","DOIUrl":"10.1016/j.cplett.2025.142133","url":null,"abstract":"<div><div>High-order harmonic generation from periodic potential in two-color laser field has been theoretically investigated by solving the time-dependent Schrödinger equation based on the multi-band model. The results show that arch-shaped structure prominently emerges on relative-phase-dependent harmonic spectra, and the interference between crystal momentum channels is proved to play a crucial role for the structure. Moreover, the dynamic behavior of electrons in Brillouin zone is further understood by introducing static electric field.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142133"},"PeriodicalIF":2.8,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069246","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}
Huajian Yang, Yuyang Gong, Penghui Yang, Junbo Zhong, Jianzhang Li
{"title":"Photocatalytic CO2 reduction over carbon vacancies enriched g-C3N4 treated by NaClO","authors":"Huajian Yang, Yuyang Gong, Penghui Yang, Junbo Zhong, Jianzhang Li","doi":"10.1016/j.cplett.2025.142153","DOIUrl":"10.1016/j.cplett.2025.142153","url":null,"abstract":"<div><div>In this study, g-C<sub>3</sub>N<sub>4</sub> with boosted photocatalytic CO<sub>2</sub> reduction was obtained through treatment of g-C<sub>3</sub>N<sub>4</sub> by NaClO. The strong oxidation ability of NaClO induces enriched carbon vacancies in g-C<sub>3</sub>N<sub>4</sub>, increases the active sites, optimizes the band structure of g-C<sub>3</sub>N<sub>4</sub>, and significantly improves the separation efficiency of photogenerated carriers. Photocatalytic activity of the 25 NCN sample is 4.07 times of that of the reference g-C<sub>3</sub>N<sub>4</sub>. The strategy in this presentation provides a green and convenient reference for treatment of g-C<sub>3</sub>N<sub>4</sub> to offer highly efficiency photocatalyst for dual carbon strategy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142153"},"PeriodicalIF":2.8,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070283","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":"On the chemical bond of ClO2: An ab initio study","authors":"Apostolos Kalemos","doi":"10.1016/j.cplett.2025.142144","DOIUrl":"10.1016/j.cplett.2025.142144","url":null,"abstract":"<div><div>The simple ClO<sub>2</sub> (C<sub>2<em>v</em></sub>) radical exhibits an interesting chemical bonding and is studied using an adiabatic–to–diabatic transformation at the MRCI/aug-cc-pV(Q + d)Z computational level. We propose the existence of two types of bonds between Cl and the terminal O atoms. A simple 2 center/2 e<sup>−</sup> ClO bond originating from Cl (<sup>2</sup>P, <span><math><msub><mi>M</mi><mi>L</mi></msub><mo>=</mo><mn>0</mn></math></span>) + O (<sup>3</sup>P, <span><math><msub><mi>M</mi><mi>L</mi></msub><mo>=</mo><mo>±</mo><mn>1</mn></math></span>) and another one that diabatically results from the interaction of ClO (<span><math><mi>X</mi><mmultiscripts><mi>Π</mi><mprescripts></mprescripts><none></none><mn>2</mn></mmultiscripts></math></span>) + O (<sup>1</sup>D) and thus classified as a dative one. The radical center is primarily delocalized over the terminal O atoms but can also be found on Cl due to the involvement of an excited ClO state.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142144"},"PeriodicalIF":2.8,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069245","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}
Jiawei Shi , Shuirong Gu , Yiyang Yao , Bo Xie , Zheming Ni , Shengjie Xia
{"title":"Process optimization, phase transition kinetics fitting, and correlation between structure, morphology, and hue of iron oxide red pigment produced without ammonia nitrogen","authors":"Jiawei Shi , Shuirong Gu , Yiyang Yao , Bo Xie , Zheming Ni , Shengjie Xia","doi":"10.1016/j.cplett.2025.142150","DOIUrl":"10.1016/j.cplett.2025.142150","url":null,"abstract":"<div><div>The core aspect of the ammonia-free iron oxide red production process is the meticulous regulation of the FeOOH to α-Fe<sub>2</sub>O<sub>3</sub> phase transition. The kinetic properties, structural evolution, and the correlation between morphology and hue of this link play a decisive role in the scale-up and optimization of the process. α-Fe<sub>2</sub>O<sub>3</sub> was prepared using FeSO<sub>4</sub>-7H<sub>2</sub>O and NaOH under ammonia-free conditions. The kinetics of crystalline transformation and the correlation between sample morphology and hue were thoroughly investigated by optimizing the preparation conditions, kinetic fitting, and structural characterization. A method for real-time determination of FeOOH and α-Fe₂O₃ during the conversion process has been established based on X-ray diffraction. Moreover, it has been demonstrated that the hue phases of α-Fe₂O₃ are closely related to their chemical compositions and morphologies. This has been achieved through the scanning electron microscope, spectrophotometric chromatography, and other techniques. Furthermore, variations in reaction rates can result in discrepancies between the structural, morphological, and hue parameters of iron oxide red pigments and the anticipated standards. By regulating pivotal parameters throughout the phase transition process, including the concentration of Fe<sup>2+</sup>, the dispersion's pH, and the reaction's duration, it is possible to guarantee that the morphology and hue parameters of iron oxide red align with the specific application requirements.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142150"},"PeriodicalIF":2.8,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143943603","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}