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17 pages, 3038 KiB  
Article
Simulating a Weak Rock Mass by a Constitutive Model
by Ava Azadi and Moe Momayez
Mining 2025, 5(2), 23; https://doi.org/10.3390/mining5020023 - 28 Mar 2025
Viewed by 77
Abstract
This study presents a constitutive model for simulating the behavior of weak rock masses under various stress conditions, including the effects of pore pressure and temperature. Addressing the limitations of existing models in accurately representing the complex anisotropic response of these materials, the [...] Read more.
This study presents a constitutive model for simulating the behavior of weak rock masses under various stress conditions, including the effects of pore pressure and temperature. Addressing the limitations of existing models in accurately representing the complex anisotropic response of these materials, the model utilizes Monte Carlo simulations to integrate stress anisotropy, pore pressure effects, and deviatoric stress states. This approach aims to capture the impact of geological factors such as foliation and jointing on the mechanical behavior of weak rock masses, which are often characterized by low strength and high deformability. Five rock types (claystone, mudstone, sandstone, shale, and siltstone) were simulated, generating 1000 cases per type with variability modeled using Weibull distributions. Statistical validation, employing the Kolmogorov–Smirnov test and Q–Q plots, demonstrated a strong agreement between simulated and experimental data. The results suggest that the proposed model can effectively predict deformation patterns in weak rock masses, offering potential applications in mining, geothermal energy extraction, and other engineering projects involving these challenging geological formations. Full article
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30 pages, 31329 KiB  
Article
Virtual 3D Multi-Angle Modeling and Analysis of Nighttime Lighting in Complex Urban Scenes
by Xueqian Gao, Yuehan Wang, Fan Yang, Ximin Cui, Xuesheng Zhao, Mengjun Chao, Xiaoling Wei, Jinke Liu, Guobin Shi, Hansi Yao, Qingqing Li and Wei Guo
Remote Sens. 2025, 17(6), 1088; https://doi.org/10.3390/rs17061088 - 20 Mar 2025
Viewed by 202
Abstract
Urban nighttime lighting extends human activity hours and enhances safety but also wastes energy and causes light pollution. Influenced by building obstructions and surface reflections, light emissions exhibit significant anisotropy. Remote sensing can be used to observe nighttime lighting from high altitudes, but [...] Read more.
Urban nighttime lighting extends human activity hours and enhances safety but also wastes energy and causes light pollution. Influenced by building obstructions and surface reflections, light emissions exhibit significant anisotropy. Remote sensing can be used to observe nighttime lighting from high altitudes, but ground lighting anisotropy introduces angle-related errors. This study constructed a 3D urban nighttime lighting model using virtual simulations and conducted multi-angle observations to investigate anisotropy and its influencing factors. The results show that the illuminance distribution in urban functional areas is typically uneven, with ground-level illuminance varying linearly or exponentially with zenith angle and quadratically with azimuth angle. Some areas exhibit uniform illuminance without significant anisotropy. Nighttime light anisotropy is closely linked to urban geometry and light distribution, with building height, layout, and light source arrangement significantly influencing the anisotropic characteristics. The findings enhance our understanding of nighttime light anisotropy, provide a basis for developing angular effect models of complex scenarios, and quantify the upward light emission angles and intensities. These insights can be used to support corrections for multi-angle spaceborne nighttime lighting observations, contributing to more accurate data for urban planning and light pollution mitigation. Full article
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16 pages, 4010 KiB  
Article
Monitoring of Fe(II) Spin Transition in Cu(II)-Doped Spin-Crossover Nanoparticles
by Alexander Charitos, Vassilis Tangoulis, John Parthenios, Ondrej Malina, Radim Mach, Nikolaos Ioannidis and Nikolia Lalioti
Molecules 2025, 30(6), 1258; https://doi.org/10.3390/molecules30061258 - 11 Mar 2025
Viewed by 250
Abstract
Experimental protocols based on Electron Paramagnetic Resonance (EPR) and Raman spectroscopy are presented for the investigation of the Fe(II) spin transition in Cu(II)-doped 1-D spin-crossover (SCO) nanoparticles of the type [Fe1−xCux(NH2trz)3]Br2 where x = [...] Read more.
Experimental protocols based on Electron Paramagnetic Resonance (EPR) and Raman spectroscopy are presented for the investigation of the Fe(II) spin transition in Cu(II)-doped 1-D spin-crossover (SCO) nanoparticles of the type [Fe1−xCux(NH2trz)3]Br2 where x = 0.03 and 0.06 and NH2trz = 4-amino-1, 2, 4-triazole. The resulting nanoparticles were characterized using Transmission Electron Microscopy (TEM), Infrared (IR) spectroscopy, and powder X-ray diffraction (p-XRD). Magnetic susceptibility measurements revealed a dependence on the scan rate, with critical temperatures and hysteresis widths varying accordingly. EPR spectroscopy provided insights into the doped nanoparticles’ structural changes and spin-state transitions. The Cu(II) dopants exhibited significant g-factor anisotropy and hyperfine structure, indicative of a distorted octahedral coordination. The EPR spectra indicated that the spin transition occurs in domains populated by ions of the same spin state. Cu(II) ions show different spectral characteristics depending on whether they are in high-spin or low-spin domains of Fe(II). Changes in Raman bands induced by laser power reveal structural and electronic rearrangements during the LS to HS transition. The findings provide insights into metal–ligand interactions and the molecular mechanisms underlying the SCO process. Full article
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21 pages, 5942 KiB  
Article
White Matter Microstructural Abnormalities in Children with Familial vs. Non-Familial Attention-Deficit/Hyperactivity Disorder (ADHD)
by Rahman Baboli, Kai Wu, Jeffrey M. Halperin and Xiaobo Li
Biomedicines 2025, 13(3), 676; https://doi.org/10.3390/biomedicines13030676 - 10 Mar 2025
Viewed by 264
Abstract
Background: Attention-deficit/hyperactivity disorder (ADHD) is a highly prevalent, heterogeneous neurodevelopmental disorder. Methods: This study presents, for the first time, a comprehensive investigation of white matter microstructural differences between familial ADHD (ADHD-F) and non-familial ADHD (ADHD-NF) using advanced diffusion tensor imaging analyses [...] Read more.
Background: Attention-deficit/hyperactivity disorder (ADHD) is a highly prevalent, heterogeneous neurodevelopmental disorder. Methods: This study presents, for the first time, a comprehensive investigation of white matter microstructural differences between familial ADHD (ADHD-F) and non-familial ADHD (ADHD-NF) using advanced diffusion tensor imaging analyses in a large community-based sample. Results: Children with ADHD-F exhibited significantly greater volume in the right anterior thalamic radiations and the left inferior fronto-occipital fasciculus compared to controls, and greater volume in the left inferior longitudinal fasciculus relative to ADHD-NF. The ADHD-NF group showed reduced fractional anisotropy in the left inferior longitudinal fasciculus compared to the controls. In both the ADHD-F and ADHD-NF groups, a greater volume of anterior thalamic radiation significantly contributed to reduced ADHD symptoms. Conclusions: Our findings suggest that white matter microstructural alterations along the frontal-thalamic pathways may play a critical role in hereditary factors among children with ADHD-F and significantly contribute to elevated inattentive and hyperactive/impulsive behaviors in the affected children. Full article
(This article belongs to the Special Issue Applications of Imaging Technology in Human Diseases)
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9 pages, 2404 KiB  
Article
PLD Growth of Ferrimagnetic Tm3Fe5O12 Thin Film with Perpendicular Magnetic Anisotropy on GGG
by Zezhong Li, Xin Wang, Yinan Xiao, Yuxiao Zou, Donghui Wang, Huaiwen Yang, Hui Zhang, Yunliang Li and Ying Liu
Crystals 2025, 15(3), 234; https://doi.org/10.3390/cryst15030234 - 28 Feb 2025
Viewed by 241
Abstract
Thulium Iron Garnet (TIG), as an emerging hotspot in rare-earth iron garnet systems, possesses a large magnetostriction constant (λ111) and a low damping coefficient. Therefore, it is possible to induce perpendicular magnetic anisotropy (PMA) through stress, which makes it more desirable [...] Read more.
Thulium Iron Garnet (TIG), as an emerging hotspot in rare-earth iron garnet systems, possesses a large magnetostriction constant (λ111) and a low damping coefficient. Therefore, it is possible to induce perpendicular magnetic anisotropy (PMA) through stress, which makes it more desirable for interfacial magnetic proximity or spin–orbit torque effects than Yttrium Iron Garnet (YIG). For achieving a high-quality TIG thin film and regulating its properties accordingly, understanding the effect of growth parameters on the film properties is essential. Using the Pulsed Laser Deposition (PLD) technique, we prepared TIG film on a Gadolinium Gallium Garnet (GGG) substrate. The correlations of its structural properties to the growth conditions are systematically studied, including the oxygen pressure and laser energy. With the annealing, a ferrimagnetic TIG thin film with PMA is successfully obtained. Our work provides a platform for achieving high-quality TIG thin films by experimentally regulating the growth factors. Full article
(This article belongs to the Section Crystalline Metals and Alloys)
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14 pages, 5787 KiB  
Article
Structural Evolution Leading to the Thermosalient Phase Transition of Oxitropium Bromide
by Teodoro Klaser, Jasminka Popović, Ivor Lončarić and Željko Skoko
Molecules 2025, 30(5), 1107; https://doi.org/10.3390/molecules30051107 - 28 Feb 2025
Viewed by 173
Abstract
This study investigates the thermosalient effect in oxitropium bromide, with a focus on the role of anisotropic thermal expansion, elastic properties, and sound propagation in driving this phenomenon. Variable-temperature X-ray powder diffraction (VTXRPD) revealed significant anisotropic thermal expansion, including negative thermal expansion (NTE) [...] Read more.
This study investigates the thermosalient effect in oxitropium bromide, with a focus on the role of anisotropic thermal expansion, elastic properties, and sound propagation in driving this phenomenon. Variable-temperature X-ray powder diffraction (VTXRPD) revealed significant anisotropic thermal expansion, including negative thermal expansion (NTE) along the c-axis in the low-temperature Form A. Density functional theory (DFT) calculations were used to analyze elastic properties of oxitropium bromide and confirmed that it does not exhibit negative compressibility, emphasizing thermal anisotropy as the primary factor in the phase transition. Studies of elastic constants and sound propagation demonstrated a preferred pathway for energy transfer along the z-direction, enabling rapid strain release during the phase transition. These findings confirmed that the thermosalient effect arises from cooperative molecular motion, resulting in an abrupt and energetic transformation driven by the interplay of structural anisotropy and elastic properties. Full article
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13 pages, 5350 KiB  
Article
Cosmic Ray Spectra and Anisotropy in an Anisotropic Propagation Model with Spiral Galactic Sources
by Aifeng Li, Zhaodong Lv, Wei Liu, Yiqing Guo and Fangheng Zhang
Universe 2025, 11(2), 53; https://doi.org/10.3390/universe11020053 - 7 Feb 2025
Viewed by 439
Abstract
In our previous work, we investigated the spectra and anisotropy of galactic cosmic rays (GCRs) under the assumption of an axisymmetric distribution of galactic sources. Currently, much observational evidence indicates that the Milky Way is a typical spiral galaxy. In this work, we [...] Read more.
In our previous work, we investigated the spectra and anisotropy of galactic cosmic rays (GCRs) under the assumption of an axisymmetric distribution of galactic sources. Currently, much observational evidence indicates that the Milky Way is a typical spiral galaxy. In this work, we further utilize an anisotropic propagation model under the framework of spiral distribution sources to study spectra and anisotropy. During the calculation process, we adopt the spatial-dependent propagation (SDP) model, while incorporating the contribution from the nearby Geminga source and the anisotropic diffusion of cosmic rays (CRs) induced by the local regular magnetic field (LRMF). By comparing the results of background sources with spiral and axisymmetric distribution models, it is found that both of them can well reproduce the CR spectra and anisotropy. However, there exist differences in their propagation parameters. The diffusion coefficient with spiral distribution is larger than that with axisymmetric distribution, and its spectral indices are slightly harder. To investigate the effects of a nearby Geminga source and LRMF on anisotropy, two-dimensional (2D) anisotropy sky maps under various contributing factors are compared. Below 100 TeV, the anisotropy is predominantly influenced by both the nearby Geminga source and the LRMF, causing the phase to align with the direction of the LRMF. Above 100 TeV, the background sources become dominant, resulting in the phase pointing towards the Galactic Center (GC). Future high-precision measurements of CR anisotropy and spectra, such as the LHAASO experiment, will be crucial in evaluating the validity of our proposed model. Full article
(This article belongs to the Special Issue Universe: Feature Papers 2025—Space Science)
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37 pages, 19727 KiB  
Article
Shear-Induced Anisotropy Analysis of Rock-like Specimens Containing Different Inclination Angles of Non-Persistent Joints
by Kaiyuan Zhu, Wei Wang, Lu Shi and Guanhua Sun
Mathematics 2025, 13(3), 362; https://doi.org/10.3390/math13030362 - 23 Jan 2025
Viewed by 537
Abstract
Discontinuities in rock mass are usually considered to be important influencing factors for shear failure. As a type of granular material, the macroscopic mechanical behavior of rock masses is closely related to the anisotropy of the contact network. This paper uses the discrete [...] Read more.
Discontinuities in rock mass are usually considered to be important influencing factors for shear failure. As a type of granular material, the macroscopic mechanical behavior of rock masses is closely related to the anisotropy of the contact network. This paper uses the discrete element method (DEM) to simulate direct shear tests of specimens with different joint inclinations and analyzes the evolution of shear-induced fabric anisotropy and contact force anisotropy during the shear process. Three anisotropic tensors acij, anij and atij are defined to characterize the anisotropic behavior of granular materials. The macroscopic mechanical behavior of the specimens is explained from the micromechanical level combined with the evolution laws of the microcracks and energy of the specimens. The research results indicate that, after the appearance of microcracks in the specimens, the joint inclination leads to changes in their macroscopic mechanical behavior such as peak shear stress, peak displacement and failure mode by affecting the development of the fabric and contact anisotropy of the specimens. Meanwhile, a decrease in fabric and contact anisotropy often indicates specimen failure. Full article
(This article belongs to the Special Issue Mathematical Optimization and Computational Mechanics)
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20 pages, 2491 KiB  
Article
Quantifying Anisotropic Properties of Old–New Concrete Interfaces Using X-Ray Computed Tomography and Homogenization
by Guanming Zhang and Yang Lu
Infrastructures 2025, 10(1), 20; https://doi.org/10.3390/infrastructures10010020 - 14 Jan 2025
Viewed by 726
Abstract
The interface between old and new concrete is a critical component in many construction practices, including concrete pavements, bridge decks, hydraulic dams, and buildings undergoing rehabilitation. Despite various treatments to enhance bonding, this interface often remains a weak layer that compromises overall structural [...] Read more.
The interface between old and new concrete is a critical component in many construction practices, including concrete pavements, bridge decks, hydraulic dams, and buildings undergoing rehabilitation. Despite various treatments to enhance bonding, this interface often remains a weak layer that compromises overall structural performance. Traditional design methods typically oversimplify the interface as a homogeneous or empirically adjusted factor, resulting in significant uncertainties. This paper introduces a novel framework for quantifying the anisotropic properties of old–new concrete interfaces using X-ray computed tomography (CT) and finite element-based numerical homogenization. The elastic coefficient matrix reveals that specimens away from the interface exhibit higher values in both normal and shear directions, with normal direction values averaging 33.15% higher and shear direction values 39.96% higher than those at the interface. A total of 10 sampling units along the interface were collected and analyzed to identify the “weakest vectors” in normal and shear directions. The “weakest vectors” at the interface show consistent orientations with an average cosine similarity of 0.62, compared with an average cosine similarity of 0.23 at the non-interface, which demonstrates directional features. Conversely, the result of average cosine similarity at the interface shows randomness that originates from the anisotropy of materials. The average angle between normal and shear stresses was found to be 88.64°, indicating a predominantly orthogonal relationship, though local stress distributions introduced slight deviations. These findings highlight the importance of understanding the anisotropic properties of old–new concrete interfaces to improve design and rehabilitation practices in concrete and structural engineering. Full article
(This article belongs to the Special Issue Innovative Solutions for Concrete Applications)
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16 pages, 7066 KiB  
Article
Direct Ink Writing 3D Printing Polytetrafluoroethylene/Polydimethylsiloxane Membrane with Anisotropic Surface Wettability and Its Application in Oil–Water Separation
by Peng Geng and Chengjian Jiang
Polymers 2025, 17(2), 174; https://doi.org/10.3390/polym17020174 - 13 Jan 2025
Viewed by 690
Abstract
Biological surfaces with physical discontinuity or chemical heterogeneity possess special wettability in the form of anisotropic wetting behavior. However, there are several challenges in designing and manufacturing samples with anisotropic wettability. This study investigates the fabrication of PTFE/PDMS grid membranes using Direct Ink [...] Read more.
Biological surfaces with physical discontinuity or chemical heterogeneity possess special wettability in the form of anisotropic wetting behavior. However, there are several challenges in designing and manufacturing samples with anisotropic wettability. This study investigates the fabrication of PTFE/PDMS grid membranes using Direct Ink Writing (DIW) 3D printing for oil–water separation applications. The ink’s rheological properties were optimized, revealing that a 60% PTFE/PDMS composite exhibited the ideal shear-thinning behavior for 3D printing. Our research investigated the interplay between various printing parameters like the extrusion air pressure, layer thickness, feed rate, and printing speed, which were found to influence the filament dimensions, pore sizes, and hydrophobic properties of the grid membrane. Two distinct grid structures were analyzed for their wettability and anisotropic hydrophobic characteristics. The grid membranes achieved up to 100% oil–water separation efficiency in specific configurations. Separation efficiency was shown to be dependent on factors like intrusion pressure, grid architecture, and the number of layers. This study underscores the potential of DIW 3D printing in creating specialized surfaces with controlled wettability, particularly superhydrophobicity and anisotropy, paving the way for advanced environmental applications such as efficient oil–water separation. Full article
(This article belongs to the Section Polymer Applications)
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21 pages, 10149 KiB  
Article
Minimizing Seam Lines in UAV Multispectral Image Mosaics Utilizing Irradiance, Vignette, and BRDF
by Hoyong Ahn, Chansol Kim, Seungchan Lim, Cheonggil Jin, Jinsu Kim and Chuluong Choi
Remote Sens. 2025, 17(1), 151; https://doi.org/10.3390/rs17010151 - 4 Jan 2025
Viewed by 714
Abstract
Unmanned aerial vehicle (UAV) imaging provides the ability to obtain high-resolution images at a lower cost than satellite imagery and aerial photography. However, multiple UAV images need to be mosaicked to obtain images of large areas, and the resulting UAV multispectral image mosaics [...] Read more.
Unmanned aerial vehicle (UAV) imaging provides the ability to obtain high-resolution images at a lower cost than satellite imagery and aerial photography. However, multiple UAV images need to be mosaicked to obtain images of large areas, and the resulting UAV multispectral image mosaics typically contain seam lines. To address this problem, we applied irradiance, vignette, and bidirectional reflectance distribution function (BRDF) filters and performed field work using a DJI Mavic 3 Multispectral (M3M) camera to collect data. We installed a calibrated reference tarp (CRT) in the center of the collection area and conducted three types of flights (BRDF, vignette, and validation) to measure the irradiance, radiance, and reflectance—which are essential for irradiance correction—using a custom reflectance box (ROX). A vignette filter was generated from the vignette parameter, and the anisotropy factor (ANIF) was calculated by measuring the radiance at the nadir, following which the BRDF model parameters were calculated. The calibration approaches were divided into the following categories: a vignette-only process, which solely applied vignette and irradiance corrections, and the full process, which included irradiance, vignette, and BRDF. The accuracy was verified through a validation flight. The radiance uncertainty at the seam line ranged from 3.00 to 5.26% in the 80% lap mode when using nine images around the CRT, and from 4.06 to 6.93% in the 50% lap mode when using all images with the CRT. The term ‘lap’ in ‘lap mode’ refers to both overlap and sidelap. The images that were subjected to the vignette-only process had a radiance difference of 4.48–6.98%, while that of the full process images was 1.44–2.40%, indicating that the seam lines were difficult to find with the naked eye and that the process was successful. Full article
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23 pages, 5881 KiB  
Article
Impact of Wetting-Drying Cycles on Soil Intra-Aggregate Pore Architecture Under Different Management Systems
by Luiz F. Pires, Jocenei A. T. de Oliveira, José V. Gaspareto, Adolfo N. D. Posadas and André L. F. Lourenço
AgriEngineering 2025, 7(1), 9; https://doi.org/10.3390/agriengineering7010009 - 30 Dec 2024
Viewed by 858
Abstract
In many soil processes, including solute and gas dynamics, the architecture of intra-aggregate pores is a crucial component. Soil management practices and wetting-drying (W-D) cycles, the latter having a significant impact on pore aggregation, are two key factors that shape pore structure. This [...] Read more.
In many soil processes, including solute and gas dynamics, the architecture of intra-aggregate pores is a crucial component. Soil management practices and wetting-drying (W-D) cycles, the latter having a significant impact on pore aggregation, are two key factors that shape pore structure. This study examines the effects of W-D cycles on the architecture of intra-aggregate pores under three different soil management systems: no-tillage (NT), minimum tillage (MT), and conventional tillage (CT). The soil samples were subjected to 0 and 12 W-D cycles, and the resulting pore structures were scanned using X-ray micro-computed tomography, generating reconstructed 3D volumetric data. The data analyses were conducted in terms of multifractal spectra, normalized Shannon entropy, lacunarity, porosity, anisotropy, connectivity, and tortuosity. The multifractal parameters of capacity, correlation, and information dimensions showed mean values of approximately 2.77, 2.75, and 2.75 when considering the different management practices and W-D cycles; 3D lacunarity decreased mainly for the smallest boxes between 0 and 12 W-D cycles for CT and NT, with the opposite behavior for MT. The normalized 3D Shannon entropy showed differences of less than 2% before and after the W-D cycles for MT and NT, with differences of 5% for CT. The imaged porosity showed reductions of approximately 50% after 12 W-D cycles for CT and NT. Generally, the largest pores (>0.1 mm3) contributed the most to porosity for all management practices before and after W-D cycles. Anisotropy increased by 9% and 2% for MT and CT after the cycles and decreased by 23% for NT. Pore connectivity showed a downward trend after 12 W-D cycles for CT and NT. Regarding the pore shape, the greatest contribution to porosity and number of pores was due to triaxial-shaped pores for both 0 and 12 W-D cycles for all management practices. The results demonstrate that, within the resolution limits of the microtomography analysis, pore architecture remained resilient to changes, despite some observable trends in specific parameters. Full article
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21 pages, 15704 KiB  
Article
Impact of Rock Mass Strength Anisotropy with Depth on Slope Stability Under Excavation Disturbance
by Gulseren Dagdelenler
Appl. Sci. 2025, 15(1), 164; https://doi.org/10.3390/app15010164 - 28 Dec 2024
Viewed by 862
Abstract
In open-pit excavations, overburden rock mass is disturbed by processes like blasting and mechanical excavation, leading to a reduction in mechanical properties. Accounting for this disturbance is essential for ensuring slope stability, optimizing costs, and maintaining feasibility. The Hoek–Brown failure criterion, a widely [...] Read more.
In open-pit excavations, overburden rock mass is disturbed by processes like blasting and mechanical excavation, leading to a reduction in mechanical properties. Accounting for this disturbance is essential for ensuring slope stability, optimizing costs, and maintaining feasibility. The Hoek–Brown failure criterion, a widely used empirical method in rock mechanics, incorporates the disturbance factor to reflect the reduction in rock mass strength after disturbance. This study reviews five approaches from the literature regarding the role of disturbance in rock mechanics, focusing on its impact on the factor of safety and the volume of rock mass above the potential failure surface. Additionally, an “S” shaped decay formulation was proposed as an alternative to existing equations. A key consideration is the transitional disturbance effect, which reflects the gradual change from a fully disturbed rock mass near the excavation surface to an undisturbed rock mass with increasing depth. Among the examined approaches, the “S” shaped decay equation, informed by insights from previous studies, appears to be the most realistic. One approach assumes the disturbance factor is highest at the surface due to the removal of blasted rock, leading to a fully disturbed rock mass in front of the excavation face. The disturbance then decreases with depth, transitioning to an undisturbed condition depending on the excavation method. Even when the rock mass is homogeneous and isotropic in joint properties, excavation induces anisotropy in mass strength, causing overall strength to increase with depth. This study also investigates the effect of anisotropic strength behavior resulting from the disturbance factor. For incorporating transitional disturbance in the design stage, both circular and combined failure mechanisms should be considered for a comprehensive understanding of slope stability. Full article
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17 pages, 5959 KiB  
Article
First-Principles-Based Structural and Mechanical Properties of Al3Ni Under High Pressure
by Chuncai Xiao, Baiyuan Yang, Zhangli Lai, Zhiquan Chen, Huaiyang Yang, Hui Wang, Yunzhi Zhou and Xianshi Zeng
Crystals 2025, 15(1), 3; https://doi.org/10.3390/cryst15010003 - 24 Dec 2024
Viewed by 472
Abstract
The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al3Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the [...] Read more.
The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al3Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the trends in their structural alteration with pressure were identified. The computed elastic constants validate the mechanical stability of Al3Ni within the applied pressure range and show that its compressive stiffness and shear resistance increase rapidly with increasing pressure. The Cauchy pressure variation implies that the metallic nature of Al3Ni increases gradually with increasing pressure. Moreover, through analysis of Poisson’s ratio, the anisotropy factor, and the sound velocity, we ascertained that pressure attenuates the anisotropic attributes of the material, and Al3Ni exhibits more pronounced isotropic characteristics and mechanical homogeneity under high-pressure conditions. The substantial increase in the Debye temperature further suggests that high pressure fortifies the lattice dynamic rigidity of the material. This current research systematically elucidated the stability of Al3Ni under high-pressure conditions and the law of the transformation of it mechanical behavior, providing a theoretical foundation for its application under extreme circumstances. Full article
(This article belongs to the Special Issue Microstructure and Properties of Metals and Alloys)
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17 pages, 4618 KiB  
Article
Effect of Aggregate Crystalline Surface Anisotropy on Asphalt–Aggregate Interface Interaction Based on Molecular Dynamics
by Jian Li and Liang He
Appl. Sci. 2024, 14(24), 11969; https://doi.org/10.3390/app142411969 - 20 Dec 2024
Viewed by 597
Abstract
To investigate the influence of aggregate crystalline surface anisotropy on the interfacial effects and understand the bonding mechanisms, molecular dynamics simulations were employed to analyze the spatial distribution, diffusion, and adhesion properties of asphalt on typical acidic (α-quartz, SiO2) and weakly [...] Read more.
To investigate the influence of aggregate crystalline surface anisotropy on the interfacial effects and understand the bonding mechanisms, molecular dynamics simulations were employed to analyze the spatial distribution, diffusion, and adhesion properties of asphalt on typical acidic (α-quartz, SiO2) and weakly alkaline (calcite, CaCO3) aggregates. The results indicated that different types and crystalline surfaces of aggregates did not alter the distribution patterns of the asphalt components on their surfaces. However, the magnitude of the radial distribution function (RDF) varied with different crystalline surfaces, and a higher RDF value was correlated with better adhesion performance. Different diffusion behaviors were exhibited by asphalt molecules on different crystalline surfaces: slower diffusion was correlated with stronger adhesion and faster diffusion with weaker adhesion. The adhesion performance was significantly affected by the anisotropy of the aggregates. In the asphalt–SiO2 system, the van der Waals energy and surface atomic density were the major influencing factors, whereas, in the asphalt–CaCO3 system, the electrostatic energy was significantly influenced by ionic bonding. Overall, alkaline aggregates showed greater adhesion performance with asphalt than acidic aggregates. Full article
(This article belongs to the Special Issue Fracture Mechanics of Asphalt Pavement Materials and Structures)
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