Pub Date : 2025-10-28DOI: 10.1016/j.ssc.2025.116217
Dung Tri Pham, Lan Thi Mai, Hong Van Nguyen
The structural changes of liquid SiO2 under compression pressure are investigated using machine learning algorithms based on molecular dynamics simulation data. In this work, we apply the k-nearest neighbors algorithm to identify differences in Si-O bond distances, thereby classifying the system into three regions with distinct structures and densities at 15 GPa. A density-based spatial clustering algorithm was used to clarify the spatial distribution of these regions, which include high-density, intermediate-density, and low-density regions. The detailed structural analysis results show that these regions exhibit distinct differences in their short-range and intermediate-range order structures. Furthermore, we observed the formation of SiO6 clusters in the high-density region through clustering techniques. The results show that clusters in the high-density region are surrounded by SiO5 units in the intermediate-density region. The computational methods and findings of this study offer a new approach and valuable insights into the structural and property analysis of silica from simulation data.
{"title":"Pressure-induced structural changes in liquid SiO2 investigated by molecular dynamics and machine learning approaches","authors":"Dung Tri Pham, Lan Thi Mai, Hong Van Nguyen","doi":"10.1016/j.ssc.2025.116217","DOIUrl":"10.1016/j.ssc.2025.116217","url":null,"abstract":"<div><div>The structural changes of liquid SiO<sub>2</sub> under compression pressure are investigated using machine learning algorithms based on molecular dynamics simulation data. In this work, we apply the k-nearest neighbors algorithm to identify differences in Si-O bond distances, thereby classifying the system into three regions with distinct structures and densities at 15 GPa. A density-based spatial clustering algorithm was used to clarify the spatial distribution of these regions, which include high-density, intermediate-density, and low-density regions. The detailed structural analysis results show that these regions exhibit distinct differences in their short-range and intermediate-range order structures. Furthermore, we observed the formation of SiO<sub>6</sub> clusters in the high-density region through clustering techniques. The results show that clusters in the high-density region are surrounded by SiO<sub>5</sub> units in the intermediate-density region. The computational methods and findings of this study offer a new approach and valuable insights into the structural and property analysis of silica from simulation data.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116217"},"PeriodicalIF":2.4,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-28DOI: 10.1016/j.ssc.2025.116211
P. Girija , T. Anjaneyulu , G. Venkata Vijaya Lakshmi , G. Sasikala , Thiriveedhi Narendrudu , T. Eswarlal , Ch V. Kameswara Rao , A. Chitti Babu , Ramanaiah Malla
In this work, lead-free Er3+/Yb3+ co-substituted 0.94(Na0.5Bi0.5-x-yErxYbᵧ)TiO3–0.06(Ba0.85Ca0.15) (Zr0.1Ti0.9)O3 (x = y = 0 to 0.15) ceramics were synthesized via the conventional solid-state route, and their structural, dielectric, ferroelectric, energy storage, and optical properties were systematically investigated. X-ray diffraction patterns confirmed the formation of a single-phase perovskite structure with a progressive phase transition from rhombohedral (R3c) to pseudo-cubic symmetry near the morphotropic phase boundary (MPB) upon increasing rare-earth ion substitution. Lattice distortion, evidenced by peak broadening and a shift toward higher 2θ values, was attributed to the substitution of larger Bi3+ (1.17 Å) with smaller Er3+ (1.004 Å) and Yb3+ (0.985 Å) ions, reducing the Goldschmidt tolerance factor from 0.939 to 0.925. FESEM analysis revealed a decrease in average grain size from 1.97 μm (x = y = 0) to 1.47 μm (x = y = 0.15), resulting in an enhanced dielectric breakdown strength (Eb) from 22.51 kV/cm to 26.32 kV/cm. Dielectric studies exhibited strong relaxor behavior with a diffuse phase transition, frequency-dependent dielectric maxima, and reduced depolarization temperature (Td) from 156 °C to 152 °C. The diffuseness parameter (γ) increased to ∼2.01, confirming a high degree of dielectric dispersion. Polarization–electric field (P–E) hysteresis loops demonstrated slim and symmetric behavior in co-substituted samples, with slight reduced remnant polarization (Pr) from 33.23 to 30.86 μC/cm2, and modified coercive field (EC) values from 26.74 kV/cm to 22.20 kV/cm. Enhanced energy storage characteristics were achieved, with recoverable energy density (Wrec) increasing from 1.09 to 1.26 J/cm3 and energy efficiency (η) reaching up to 91 %. Photoluminescence and up-conversion studies under 325 nm, 375 nm, and 980 nm excitation revealed green (∼525, ∼545 nm) and red (∼655 nm) emissions via 4f–4f transitions of Er3+ sensitized by Yb3+ ions, enabled by efficient non-radiative energy transfer. The synergistic improvement in structural, electrical, and optical functionalities establishes these co-substituted ceramics as promising candidates for multifunctional energy storage systems, optoelectronic devices, and photonic applications.
{"title":"Multifunctional lead-free ferroelectrics: Coupled luminescent and energy storage properties in Er3+&Yb3+modified NBT-BCZT","authors":"P. Girija , T. Anjaneyulu , G. Venkata Vijaya Lakshmi , G. Sasikala , Thiriveedhi Narendrudu , T. Eswarlal , Ch V. Kameswara Rao , A. Chitti Babu , Ramanaiah Malla","doi":"10.1016/j.ssc.2025.116211","DOIUrl":"10.1016/j.ssc.2025.116211","url":null,"abstract":"<div><div>In this work, lead-free Er<sup>3+</sup>/Yb<sup>3+</sup> co-substituted 0.94(Na<sub>0.5</sub>Bi<sub>0.5-<em>x</em>-<em>y</em></sub>Er<sub><em>x</em></sub>Yb<em>ᵧ</em>)TiO<sub>3</sub>–0.06(Ba<sub>0.85</sub>Ca<sub>0.15</sub>) (Zr<sub>0.1</sub>Ti<sub>0.9</sub>)O<sub>3</sub> (<em>x</em> = <em>y</em> = 0 to 0.15) ceramics were synthesized via the conventional solid-state route, and their structural, dielectric, ferroelectric, energy storage, and optical properties were systematically investigated. X-ray diffraction patterns confirmed the formation of a single-phase perovskite structure with a progressive phase transition from rhombohedral (<em>R</em>3<em>c</em>) to pseudo-cubic symmetry near the morphotropic phase boundary (MPB) upon increasing rare-earth ion substitution. Lattice distortion, evidenced by peak broadening and a shift toward higher 2θ values, was attributed to the substitution of larger Bi<sup>3+</sup> (1.17 Å) with smaller Er<sup>3+</sup> (1.004 Å) and Yb<sup>3+</sup> (0.985 Å) ions, reducing the Goldschmidt tolerance factor from 0.939 to 0.925. FESEM analysis revealed a decrease in average grain size from 1.97 μm (<em>x</em> = <em>y</em> = 0) to 1.47 μm (<em>x</em> = <em>y</em> = 0.15), resulting in an enhanced dielectric breakdown strength (E<sub>b</sub>) from 22.51 kV/cm to 26.32 kV/cm. Dielectric studies exhibited strong relaxor behavior with a diffuse phase transition, frequency-dependent dielectric maxima, and reduced depolarization temperature (T<sub>d</sub>) from 156 °C to 152 °C. The diffuseness parameter (γ) increased to ∼2.01, confirming a high degree of dielectric dispersion. Polarization–electric field (P–E) hysteresis loops demonstrated slim and symmetric behavior in co-substituted samples, with slight reduced remnant polarization (P<sub>r</sub>) from 33.23 to 30.86 μC/cm<sup>2</sup>, and modified coercive field (E<sub>C</sub>) values from 26.74 kV/cm to 22.20 kV/cm. Enhanced energy storage characteristics were achieved, with recoverable energy density (W<sub>rec</sub>) increasing from 1.09 to 1.26 J/cm<sup>3</sup> and energy efficiency (η) reaching up to 91 %. Photoluminescence and up-conversion studies under 325 nm, 375 nm, and 980 nm excitation revealed green (∼525, ∼545 nm) and red (∼655 nm) emissions via 4f–4f transitions of Er<sup>3+</sup> sensitized by Yb<sup>3+</sup> ions, enabled by efficient non-radiative energy transfer. The synergistic improvement in structural, electrical, and optical functionalities establishes these co-substituted ceramics as promising candidates for multifunctional energy storage systems, optoelectronic devices, and photonic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116211"},"PeriodicalIF":2.4,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-28DOI: 10.1016/j.ssc.2025.116218
E.G. Asadov , O.B. Tagiev , I.B. Bakhtiyarly , F.A. Kazimova , T. Sh. Ibrahimova , T.T. Alizada , M.S. Leanenia , E.V. Lutsenko , B.D. Urmanov , G.P. Yablonskii
In this work, the dependence of the photoluminescence (PL) properties of CaSiO3: Eu compounds on temperature and excitation power density has been investigated. Both broadband Eu2+ (5 d– 4f) and narrow-line Eu3+ (4f–4f) emissions were observed in the PL spectra. The excitation spectrum exhibited a wide band around 337 nm, corresponding to the 4f7→4f65d1 transition of Eu2+ ions, confirming efficient energy absorption in the UV range. The broadening of spectral lines and the red-shift of emission maxima with increasing temperature were attributed to phonon–electron interactions. A slight blue-shift of the emission peak with increasing excitation power density was also observed, caused by transitions to higher 5d states and local strengthening of the crystal field. Although the absolute quantum efficiency was not directly measured, the strong emission intensity and stable spectral profile under pulsed excitation indicate a high radiative efficiency of the CaSiO3: Eu phosphor. The simultaneous observation of Eu2+ and Eu3+ emissions within a single-phase CaSiO3 matrix confirms mixed-valence luminescence behavior, which has not been previously demonstrated for this system. A high stability of the emission spectra in terms of both shape and peak position was observed under nanosecond pulsed excitation in the power density range from 1 × 105 W/cm2 to 1.6 × 106 W/cm2.
{"title":"Luminescence in CaSiO3:Eu crystals at high levels of optical excitation","authors":"E.G. Asadov , O.B. Tagiev , I.B. Bakhtiyarly , F.A. Kazimova , T. Sh. Ibrahimova , T.T. Alizada , M.S. Leanenia , E.V. Lutsenko , B.D. Urmanov , G.P. Yablonskii","doi":"10.1016/j.ssc.2025.116218","DOIUrl":"10.1016/j.ssc.2025.116218","url":null,"abstract":"<div><div>In this work, the dependence of the photoluminescence (PL) properties of CaSiO<sub>3</sub>: Eu compounds on temperature and excitation power density has been investigated. Both broadband Eu<sup>2+</sup> (5 d– 4f) and narrow-line Eu<sup>3+</sup> (4f–4f) emissions were observed in the PL spectra. The excitation spectrum exhibited a wide band around 337 nm, corresponding to the 4f7→4f65d1 transition of Eu2+ ions, confirming efficient energy absorption in the UV range. The broadening of spectral lines and the red-shift of emission maxima with increasing temperature were attributed to phonon–electron interactions. A slight blue-shift of the emission peak with increasing excitation power density was also observed, caused by transitions to higher 5d states and local strengthening of the crystal field. Although the absolute quantum efficiency was not directly measured, the strong emission intensity and stable spectral profile under pulsed excitation indicate a high radiative efficiency of the CaSiO3: Eu phosphor. The simultaneous observation of Eu2+ and Eu3+ emissions within a single-phase CaSiO3 matrix confirms mixed-valence luminescence behavior, which has not been previously demonstrated for this system. A high stability of the emission spectra in terms of both shape and peak position was observed under nanosecond pulsed excitation in the power density range from 1 × 10<sup>5</sup> W/cm<sup>2</sup> to 1.6 × 10<sup>6</sup> W/cm<sup>2</sup>.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116218"},"PeriodicalIF":2.4,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
One-dimensional (1D) topological photonic crystals (PCs) based on semiconductor materials have emerged as a promising platform for advanced photonic and optoelectronic applications, leveraging their robust, topologically protected edge states. This study explores the design and analysis of a thermally tunable 1D topological PC heterostructure composed of alternating layers of moderately doped silicon (m-Si) and air. By integrating temperature-dependent permittivity variations in the terahertz (THz) regime, we demonstrate dynamic control over the topological band structure and the emergence of edge-localized modes. The heterostructure, formed by interfacing two PCs with mirror-symmetric layer sequences and distinct Zak phases, supports a topologically protected edge state within the first overlapping photonic band gap (PBG), characterized by high transmission and strong resilience to structural disorder. Numerical simulations reveal that temperature-induced changes in the m-Si refractive index enable tunable topological edge state properties, including a blueshift in peak frequency (up to 56 GHz from 40 K to 100 K) and broadening of the full width at half maximum (FWHM) with increasing donor density. Additionally, angular dependence studies show polarization-sensitive responses, with TE-polarized topological edge states becoming increasingly reflective and TM-polarized modes achieving near-unity transmission at oblique angles. These findings highlight the potential of thermally modulated topological PCs for reconfigurable THz devices, such as sensors, modulators, and filters, offering a pathway to enhance adaptability in dynamic photonic environments.
{"title":"1D topological photonic crystals for reconfigurable terahertz sensing and filtering","authors":"Moatasem Oudah Alsawafi, Samad Roshan Entezar, Ebrahim Safari","doi":"10.1016/j.ssc.2025.116212","DOIUrl":"10.1016/j.ssc.2025.116212","url":null,"abstract":"<div><div>One-dimensional (1D) topological photonic crystals (PCs) based on semiconductor materials have emerged as a promising platform for advanced photonic and optoelectronic applications, leveraging their robust, topologically protected edge states. This study explores the design and analysis of a thermally tunable 1D topological PC heterostructure composed of alternating layers of moderately doped silicon (m-Si) and air. By integrating temperature-dependent permittivity variations in the terahertz (THz) regime, we demonstrate dynamic control over the topological band structure and the emergence of edge-localized modes. The heterostructure, formed by interfacing two PCs with mirror-symmetric layer sequences and distinct Zak phases, supports a topologically protected edge state within the first overlapping photonic band gap (PBG), characterized by high transmission and strong resilience to structural disorder. Numerical simulations reveal that temperature-induced changes in the m-Si refractive index enable tunable topological edge state properties, including a blueshift in peak frequency (up to 56 GHz from 40 K to 100 K) and broadening of the full width at half maximum (FWHM) with increasing donor density. Additionally, angular dependence studies show polarization-sensitive responses, with TE-polarized topological edge states becoming increasingly reflective and TM-polarized modes achieving near-unity transmission at oblique angles. These findings highlight the potential of thermally modulated topological PCs for reconfigurable THz devices, such as sensors, modulators, and filters, offering a pathway to enhance adaptability in dynamic photonic environments.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116212"},"PeriodicalIF":2.4,"publicationDate":"2025-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-24DOI: 10.1016/j.ssc.2025.116215
Jin-Liang Wang , Muhammad Ramzan Saeed Ashraf Janjua , Bushra Nawaz , Hany M. Mohamed , Safaa N. Abdou , Salah M. El-Bahy , Asif Mahmood
Organic semiconductors (OSCs) have attracted attentions of researchers due to their latent uses in a variety of electronic devices. Enhancing the dipole moment of OSCs is critical for improving device performance. In order to create OSCs with larger dipole moments, multiple terminal groups structural strategy is good option. Our goal is to raise the total dipole moment of the OSCs by carefully adding two or more electron-accepting terminal groups to the molecular structure. To predict the dipole moment, large number of machine learning models are trained. A large database of new semiconductors is created. Using cluster plot and heatmap, the thirty semiconductors' chemical similarity was further examined. This study is introducing easy and fast framework for the designing of efficient materials for organic electronic devices by offering insightful information about the rational design of OSCs with improved dipole moments.
{"title":"Data-driven design of polar organic semiconductors: A terminal group engineering approach","authors":"Jin-Liang Wang , Muhammad Ramzan Saeed Ashraf Janjua , Bushra Nawaz , Hany M. Mohamed , Safaa N. Abdou , Salah M. El-Bahy , Asif Mahmood","doi":"10.1016/j.ssc.2025.116215","DOIUrl":"10.1016/j.ssc.2025.116215","url":null,"abstract":"<div><div>Organic semiconductors (OSCs) have attracted attentions of researchers due to their latent uses in a variety of electronic devices. Enhancing the dipole moment of OSCs is critical for improving device performance. In order to create OSCs with larger dipole moments, multiple terminal groups structural strategy is good option. Our goal is to raise the total dipole moment of the OSCs by carefully adding two or more electron-accepting terminal groups to the molecular structure. To predict the dipole moment, large number of machine learning models are trained. A large database of new semiconductors is created. Using cluster plot and heatmap, the thirty semiconductors' chemical similarity was further examined. This study is introducing easy and fast framework for the designing of efficient materials for organic electronic devices by offering insightful information about the rational design of OSCs with improved dipole moments.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116215"},"PeriodicalIF":2.4,"publicationDate":"2025-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-23DOI: 10.1016/j.ssc.2025.116214
Bo Xiao , Naflaa A. Aldawsari , Safaa N. Abdou , Mohamed M. Ibrahim , Asif Mahmood
A novel and efficient framework has been established for designing and screening dyes. Among various machine learning approaches evaluated, gradient boosting regression demonstrated the highest performance and was chosen for further analysis. Using this model, a database of 10,000 dyes was generated, with their UV/visible absorption maxima predicted. Visualization through a t-SNE plot confirmed substantial diversity in both chemical structures and absorption maxima. From this dataset, 30 dyes exhibiting red-shifted absorption were selected for deeper investigation. An evaluation of their synthetic accessibility revealed that half of these candidates had SA scores below 6, suggesting they are relatively easy to synthesize. This framework offers a promising strategy for the rapid and effective screening of dye molecules.
{"title":"Accelerated discovery of functional dyes via machine learning and chemical space exploration","authors":"Bo Xiao , Naflaa A. Aldawsari , Safaa N. Abdou , Mohamed M. Ibrahim , Asif Mahmood","doi":"10.1016/j.ssc.2025.116214","DOIUrl":"10.1016/j.ssc.2025.116214","url":null,"abstract":"<div><div>A novel and efficient framework has been established for designing and screening dyes. Among various machine learning approaches evaluated, gradient boosting regression demonstrated the highest performance and was chosen for further analysis. Using this model, a database of 10,000 dyes was generated, with their UV/visible absorption maxima predicted. Visualization through a t-SNE plot confirmed substantial diversity in both chemical structures and absorption maxima. From this dataset, 30 dyes exhibiting red-shifted absorption were selected for deeper investigation. An evaluation of their synthetic accessibility revealed that half of these candidates had SA scores below 6, suggesting they are relatively easy to synthesize. This framework offers a promising strategy for the rapid and effective screening of dye molecules.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116214"},"PeriodicalIF":2.4,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-23DOI: 10.1016/j.ssc.2025.116213
Akash Gupta, Sumit K. Maurya, Surya Ardham, P. Srimannarayana, Gerald Tennyson
Meeting original equipment manufacturers (OEM) specified mechanical property by designing polycrystalline alloys is challenging for designers and manufacturing industries. Such designs are done in assistance with modelling and simulations for specific alloy chemistry considering cost and time for physical experiments. To augment this design process, in this work we present a novel atomistically assisted microstructure and crystallographic texture-based accelerated alloy design framework based on multiscale modelling. We demonstrate its capability for automotive applications (example, deep drawn cylindrical aluminium cups for fuel tank component) by improving formability of aluminium AA5xxx series alloys through tailoring of chemistry and manufacturing process parameters. This multiscale modeling framework provides an example of optimizing formability for aluminium alloys to obtain a defect free (no cracks) stamped part using a novel integrated approach. It provides guidelines to designers for obtaining optimal alloy chemistry and manufacturing process parameters like amount of deformation, temperature, blank holder force, etc. during cold rolling, annealing and stamping processes which leads to desired microstructure including texture to meet the formability requirements for sheet metal during stamping. Forming limit diagram (FLD) required as input to finite element method (FEM) based stamping model for component level simulation to obtain defect free part is obtained using crystal plasticity based forming limit diagram prediction model which is accelerated by spectral-databases (SCP-FLD). This model takes inputs of post annealed microstructure and texture obtained from representative volume element (RVE) level cellular automata (CA) model of static recrystallization (SRX) during annealing process. Some of the inputs to CA SRX model are cold rolled microstructure and texture, along with parameters like mobilities and activation energies. First principles based-atomistic level molecular dynamics (MD) simulation is used in this work for calculation of mobility and activation energy bypassing the need for physical experiments to calculate these parameters for every new alloy chemistry. For inverse design the limiting FLD requirement from stamping simulation can be passed to lower length-scale models to obtain design set points in rolling and annealing process (for a specific alloy chemistry). This will give the required material FLD with optimized microstructure and texture to meet stamping process requirements as set by designers.
{"title":"Multiscale modeling approach for alloy design: Application to aluminium alloys with a focus on formability","authors":"Akash Gupta, Sumit K. Maurya, Surya Ardham, P. Srimannarayana, Gerald Tennyson","doi":"10.1016/j.ssc.2025.116213","DOIUrl":"10.1016/j.ssc.2025.116213","url":null,"abstract":"<div><div>Meeting original equipment manufacturers (OEM) specified mechanical property by designing polycrystalline alloys is challenging for designers and manufacturing industries. Such designs are done in assistance with modelling and simulations for specific alloy chemistry considering cost and time for physical experiments. To augment this design process, in this work we present a novel atomistically assisted microstructure and crystallographic texture-based accelerated alloy design framework based on multiscale modelling. We demonstrate its capability for automotive applications (example, deep drawn cylindrical aluminium cups for fuel tank component) by improving formability of aluminium AA5xxx series alloys through tailoring of chemistry and manufacturing process parameters. This multiscale modeling framework provides an example of optimizing formability for aluminium alloys to obtain a defect free (no cracks) stamped part using a novel integrated approach. It provides guidelines to designers for obtaining optimal alloy chemistry and manufacturing process parameters like amount of deformation, temperature, blank holder force, etc. during cold rolling, annealing and stamping processes which leads to desired microstructure including texture to meet the formability requirements for sheet metal during stamping. Forming limit diagram (FLD) required as input to finite element method (FEM) based stamping model for component level simulation to obtain defect free part is obtained using crystal plasticity based forming limit diagram prediction model which is accelerated by spectral-databases (SCP-FLD). This model takes inputs of post annealed microstructure and texture obtained from representative volume element (RVE) level cellular automata (CA) model of static recrystallization (SRX) during annealing process. Some of the inputs to CA SRX model are cold rolled microstructure and texture, along with parameters like mobilities and activation energies. First principles based-atomistic level molecular dynamics (MD) simulation is used in this work for calculation of mobility and activation energy bypassing the need for physical experiments to calculate these parameters for every new alloy chemistry. For inverse design the limiting FLD requirement from stamping simulation can be passed to lower length-scale models to obtain design set points in rolling and annealing process (for a specific alloy chemistry). This will give the required material FLD with optimized microstructure and texture to meet stamping process requirements as set by designers.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116213"},"PeriodicalIF":2.4,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This work developed a straightforward protocol for the graceful biogenic production of Neodymium vanadate nanoparticles (NdVO4 NPs) using phytochemical-rich natural honey. The bioactive compound-rich honey contains glucose and fructose as key reducing agents. This green source enables the reduction of metal salts and serves as a capping agent, ensuring the formation of stable and homogeneous NPs under mild reaction conditions. The optical and textural characteristics of the honey-capped NdVO4 NPs were thoroughly investigated using XRD, FTIR, TEM, SAED pattern, UV–Vis, EDX mapping, BET, and XPS analyses. XRD confirmed the bio-inspired NdVO4 NP purity and single-phase formation with elevated crystallinity, presenting an average crystalline size of 41.8 nm. Moreover, the TEM microstructural analysis disclosed that the bio-inspired NPs have a pseudo-spherical morphology with a mean particle size of 72.73 nm. Honey-capped biosynthesized NdVO4 NPs were proven to be cost-effective and long-lasting photocatalysts for wastewater treatment. Experiments with Congo red (CR) degradation under visible light yielded outstanding results, with a maximum decomposition efficiency of 84.55 % achieved within 25 min after exposure to visible light under optimal conditions: 0.4 mL H2O2, 20 mg of catalyst, and 15 ppm of dye. It also noted that the higher dye concentrations improve opacity and reduce photodegradation. The radicals implicated in the decomposition of CR dye in the presence of an NdVO4 nanocatalyst were also identified using the scavenging test. Furthermore, as-produced NdVO4 NPs can be implemented in various environmental technological applications, such as wastewater treatment.
{"title":"Insights into the UV light-aided photocatalytic activity of eco-friendly synthesized NdVO4 nanoparticles using natural honey","authors":"Suresh Ghotekar , Kajalben Patel , Soumya Ranjan Mishra , Raj Sharad Pawar , B.M. Nagaraja , Parita Basnet , Vijay Dubey , Kar Ban Tan , Majid Jabir , Yogita Abhale","doi":"10.1016/j.ssc.2025.116209","DOIUrl":"10.1016/j.ssc.2025.116209","url":null,"abstract":"<div><div>This work developed a straightforward protocol for the graceful biogenic production of Neodymium vanadate nanoparticles (NdVO<sub>4</sub> NPs) using phytochemical-rich natural honey. The bioactive compound-rich honey contains glucose and fructose as key reducing agents. This green source enables the reduction of metal salts and serves as a capping agent, ensuring the formation of stable and homogeneous NPs under mild reaction conditions. The optical and textural characteristics of the honey-capped NdVO<sub>4</sub> NPs were thoroughly investigated using XRD, FTIR, TEM, SAED pattern, UV–Vis, EDX mapping, BET, and XPS analyses. XRD confirmed the bio-inspired NdVO<sub>4</sub> NP purity and single-phase formation with elevated crystallinity, presenting an average crystalline size of 41.8 nm. Moreover, the TEM microstructural analysis disclosed that the bio-inspired NPs have a pseudo-spherical morphology with a mean particle size of 72.73 nm. Honey-capped biosynthesized NdVO<sub>4</sub> NPs were proven to be cost-effective and long-lasting photocatalysts for wastewater treatment. Experiments with Congo red (CR) degradation under visible light yielded outstanding results, with a maximum decomposition efficiency of 84.55 % achieved within 25 min after exposure to visible light under optimal conditions: 0.4 mL H<sub>2</sub>O<sub>2</sub>, 20 mg of catalyst, and 15 ppm of dye. It also noted that the higher dye concentrations improve opacity and reduce photodegradation. The radicals implicated in the decomposition of CR dye in the presence of an NdVO<sub>4</sub> nanocatalyst were also identified using the scavenging test. Furthermore, as-produced NdVO<sub>4</sub> NPs can be implemented in various environmental technological applications, such as wastewater treatment.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116209"},"PeriodicalIF":2.4,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145424965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-21DOI: 10.1016/j.ssc.2025.116210
B. Belouad, A. Bouhmouche, R. Moubah
We report on the structural, electronic, optical and thermodynamic properties of halide perovskites InXI3 (X = Pb,Ge,Sn). The structural optimization revealed that all compounds adopt a cubic symmetry, with a gradual increase in the lattice constant from Ge to Pb, consistent with the increasing ionic radii of the X-site cations. The electronic band structure calculations reveal that each material possesses a direct band gap located at the R point, with values of 0.972 eV for InGeI3, 0.807 eV for InSnI3, and 1.636 eV for InPbI3. Density of states analysis shows that the conduction band edge is primarily composed of In-5p and X-site p orbitals, whereas the valence band maximum is largely influenced by the iodine 5p states, highlighting the critical role of halogen contributions in the electronic structure. The optical analysis shows that the static refractive index n(0) decreases from 3.15 to 2.97 2.57, when passing from Ge to Pb with a high absorption coefficient in the range of 105 cm−1 for all the studied perovskites. Thermodynamic analyses of heat capacity and entropy highlight how X site substitution influences lattice dynamics and thermal stability, confirming the materials resilience to temperature changes. These results properties position InXI3 compounds as promising candidates for next-generation energy harvesting and optoelectronic applications.
{"title":"Exploring the structural, electronic, optical and thermodynamic properties of halide perovskites InXI3 (X=Ge, Sn, Pb) for optoelectronic applications","authors":"B. Belouad, A. Bouhmouche, R. Moubah","doi":"10.1016/j.ssc.2025.116210","DOIUrl":"10.1016/j.ssc.2025.116210","url":null,"abstract":"<div><div>We report on the structural, electronic, optical and thermodynamic properties of halide perovskites InXI<sub>3</sub> (X = Pb,Ge,Sn). The structural optimization revealed that all compounds adopt a cubic symmetry, with a gradual increase in the lattice constant from Ge to Pb, consistent with the increasing ionic radii of the X-site cations. The electronic band structure calculations reveal that each material possesses a direct band gap located at the R point, with values of 0.972 eV for InGeI<sub>3</sub>, 0.807 eV for InSnI<sub>3</sub>, and 1.636 eV for InPbI<sub>3</sub>. Density of states analysis shows that the conduction band edge is primarily composed of In-5p and X-site p orbitals, whereas the valence band maximum is largely influenced by the iodine 5p states, highlighting the critical role of halogen contributions in the electronic structure. The optical analysis shows that the static refractive index n(0) decreases from 3.15 to 2.97 2.57, when passing from Ge to Pb with a high absorption coefficient in the range of 10<sup>5</sup> cm<sup>−1</sup> for all the studied perovskites. Thermodynamic analyses of heat capacity and entropy highlight how X site substitution influences lattice dynamics and thermal stability, confirming the materials resilience to temperature changes. These results properties position InXI<sub>3</sub> compounds as promising candidates for next-generation energy harvesting and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116210"},"PeriodicalIF":2.4,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145359492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-18DOI: 10.1016/j.ssc.2025.116207
Víctor A. Ranea
N-Nitrosodimethylamine (NDMA) is carcinogenic for small mammals and there is a suspicion that it is for humans. The attractive interaction between NDMA and graphene is weak and it is mainly due to London dispersion. NDMA attractive interaction is much stronger with a Ni dimer (Ni) adsorbed on graphene. NDMA dissociative adsorption is, in general, more stable than molecular adsorption. NDMA desorption, in molecular and dissociative forms, takes Ni from graphene. After desorption, the NDMA-Ni species shows magnetic moment that could be used to separate the species from aqueous environment. Ni-functionalized graphene looks to be a promising candidate for NDMA elimination from water.
n -亚硝基二甲胺（NDMA）对小型哺乳动物具有致癌性，人们怀疑它对人类也有致癌性。NDMA与石墨烯之间的吸引相互作用较弱，主要是由于伦敦色散。在石墨烯上吸附镍二聚体（Ni2）时，NDMA的吸引相互作用更强。一般来说，NDMA解离吸附比分子吸附更稳定。NDMA解吸，以分子和解离形式，从石墨烯中获得Ni2。解吸后，NDMA-Ni2表现出磁矩，可用于将NDMA-Ni2从水环境中分离出来。ni2功能化石墨烯看起来是消除水中NDMA的有希望的候选者。
{"title":"N-Nitrosodimethylamine elimination from water using Ni2-functionalized graphene. The role of Ni2","authors":"Víctor A. Ranea","doi":"10.1016/j.ssc.2025.116207","DOIUrl":"10.1016/j.ssc.2025.116207","url":null,"abstract":"<div><div>N-Nitrosodimethylamine (NDMA) is carcinogenic for small mammals and there is a suspicion that it is for humans. The attractive interaction between NDMA and graphene is weak and it is mainly due to London dispersion. NDMA attractive interaction is much stronger with a Ni dimer (Ni<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) adsorbed on graphene. NDMA dissociative adsorption is, in general, more stable than molecular adsorption. NDMA desorption, in molecular and dissociative forms, takes Ni<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> from graphene. After desorption, the NDMA-Ni<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> species shows magnetic moment that could be used to separate the species from aqueous environment. Ni<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-functionalized graphene looks to be a promising candidate for NDMA elimination from water.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116207"},"PeriodicalIF":2.4,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145359490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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