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20 pages, 3311 KB  
Article
DFT Calculation of the Electronic Properties of Cubic Ti3Sb Crystals with Adsorbed and/or Partially Substituted Nitrogen
by Mirsalim M. Asadov, Solmaz N. Mustafaeva and Saida O. Mammadova
Alloys 2026, 5(1), 1; https://doi.org/10.3390/alloys5010001 - 24 Dec 2025
Viewed by 245
Abstract
Intermetallic alloys based on A15-type compounds, including cubic Ti3Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti3Sb is systematically investigated using spin-polarized density functional theory [...] Read more.
Intermetallic alloys based on A15-type compounds, including cubic Ti3Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti3Sb is systematically investigated using spin-polarized density functional theory within the GGA-PBE approximation. Nitrogen adsorption was analyzed on the Ti3Sb (111), (100), and (110) surfaces by considering top, bridge, and hollow sites at different surface coverages. Low nitrogen coverage was found to minimize lateral adsorbate interactions, allowing reliable evaluation of single-atom adsorption energies. Among the studied configurations, nitrogen adsorption at the hollow site of the Ti3Sb (111) surface is energetically most favorable. In addition, partial substitution of Ti or Sb atoms by nitrogen in Ti3Sb supercells was examined to assess its effect on bulk electronic properties. Nitrogen incorporation leads to pronounced modifications of the electronic band structure, density of states, and local magnetic moments, with a strong dependence on crystallographic direction. The calculated results reveal distinct electronic anisotropies originating from direction-dependent band dispersion and associated effective carrier masses. These findings clarify the role of nitrogen in tailoring both surface and bulk electronic characteristics of Ti3Sb and provide a theoretical basis for the targeted design of A15-type intermetallic materials for sensing, catalytic, and energy-related applications. Full article
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11 pages, 1526 KB  
Article
Theoretical Prediction of Yield Strength in Co(1-x-y)CryNix Medium-Entropy Alloys: Integrated Solid Solution and Grain Boundary Strengthening
by Zhipeng Wang, Zhaowen Yu, Linkun Zhang and Shuying Chen
Metals 2025, 15(12), 1352; https://doi.org/10.3390/met15121352 - 9 Dec 2025
Cited by 1 | Viewed by 320
Abstract
CoCrNi medium-entropy alloys (MEAs) have emerged as a promising class of structural materials due to their exceptional strength–ductility synergy. However, the lack of composition-dependent predictive models severely hinders rational alloy design, forcing reliance on costly trial-and-error experimentation. This study develops a comprehensive theoretical [...] Read more.
CoCrNi medium-entropy alloys (MEAs) have emerged as a promising class of structural materials due to their exceptional strength–ductility synergy. However, the lack of composition-dependent predictive models severely hinders rational alloy design, forcing reliance on costly trial-and-error experimentation. This study develops a comprehensive theoretical model to predict the yield strength of single-phase face-centered-cubic (FCC) Co(1-x-y)CryNix MEAs by quantitatively evaluating the contributions of grain boundary and solid solution strengthening. The model demonstrates that increasing Cr content significantly enhances grain boundary strengthening through elevated shear modulus and Peierls stress, whereas Ni has a minimal effect. Solid solution strengthening, determined by the minimum resistance among Co–Cr, Co–Ni, and Cr–Ni atomic pairs, peaks at 1726.21 MPa for the composition Co17Cr64Ni19. For equiatomic CoCrNi, theoretical yield strengths range from 1287.8 to 1575.4 MPa across grain sizes of 0.5–50 µm, showing excellent agreement with experimental results. This work provides a reliable, composition-dependent predictive framework that surpasses traditional trial-and-error methods, enabling efficient design of high-strength MEAs through targeted control of lattice distortion and elemental interactions. Full article
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19 pages, 12925 KB  
Article
Cobalt-Based Ceramic Wear-Resistant Cutting Pick Laser Cladding Process and Its Law Analysis
by Yiming Zhu, Chenguang Guo, Shengli Xue, Haitao Yue and Junlin Dai
Coatings 2025, 15(11), 1289; https://doi.org/10.3390/coatings15111289 - 4 Nov 2025
Viewed by 494
Abstract
As a core wear-prone component of coal mining equipment, the wear resistance of cutting picks directly affects mining efficiency and operating costs. This study addresses the premature failure of traditional hard alloy cutting picks caused by impact fatigue and abrasive wear under complex [...] Read more.
As a core wear-prone component of coal mining equipment, the wear resistance of cutting picks directly affects mining efficiency and operating costs. This study addresses the premature failure of traditional hard alloy cutting picks caused by impact fatigue and abrasive wear under complex geological conditions. By introducing WC powder, the research aims to enhance the quality of the laser cladding coating on cobalt-based reinforced cutting picks and to investigate the variation in optimal process parameters with an increasing WC ratio. Five sets of L9 orthogonal experiments were conducted using the Taguchi method. Combined with the analysis of the signal-to-noise ratio (SNR), the optimal parameters under each material ratio were obtained and experimentally verified. The errors were all within 10%, which proves the reliability and repeatability of the optimization results. Subsequently, the effects of laser power, powder feeding rate and scanning speed on coating quality were systematically evaluated. Scanning speed had the most significant effect on microhardness, while laser power predominantly influenced dilution rate. For low WC content, powder feeding rate had a greater impact on porosity; as WC content increased, laser power became the main factor affecting porosity. Grey Relational Analysis (GRA) was subsequently applied to integrate the three response targets into a single grey relational grade (GRG), optimizing the parameters for each WC ratio. And the law of mutual influence between different material ratios and their process parameters was found. Wear tests on the optimized cladding layer showed that, compared with the original and pure cobalt-based picks, wear resistance increased by 45% and 80%, respectively. These results indicate a clear correlation between WC content, process parameter optimization, and improved coating performance. Full article
(This article belongs to the Section Surface Characterization, Deposition and Modification)
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19 pages, 3814 KB  
Article
An Experimental and Numerical Investigation on Enhancing the Ballistic Resistance of 316L Stainless Steel Plates Against Blunt Projectiles by Covering with 2024-T351 Aluminum Alloy Thin Plates
by Xinke Xiao, Qianqian Ma, Yifan Kong, Hao Lian, Jue Han and Yubo Gao
Materials 2025, 18(18), 4264; https://doi.org/10.3390/ma18184264 - 11 Sep 2025
Viewed by 865
Abstract
To improve the ballistic resistance of hydrogen storage tank-grade 316L austenitic stainless steel (ASS) plates that are prone to shear plugging failure under blunt projectile impact, this study proposes a non-bonded bilayer protective configuration: covering the 316L ASS substrate with a thin front [...] Read more.
To improve the ballistic resistance of hydrogen storage tank-grade 316L austenitic stainless steel (ASS) plates that are prone to shear plugging failure under blunt projectile impact, this study proposes a non-bonded bilayer protective configuration: covering the 316L ASS substrate with a thin front layer of 2024-T351 aluminum alloy (AA) plate. Ballistic impact tests were performed on monolithic 5 mm thick 316L ASS plates and bilayer targets composed of a 2.05 mm thick 2024-T351 AA plate and a 5 mm thick 316L ASS substrate (total thickness: 7.05 mm), using a single-stage light gas gun combined with high-speed photography. Parallel explicit dynamics models were established using ABAQUS/Explicit, incorporating a modified Johnson–Cook constitutive model and a Lode-dependent Modified Mohr–Coulomb (MMC) fracture criterion, thereby enabling rigorous mutual validation between experimental results and numerical simulations. Results demonstrate that the addition of a mere 2.05 mm thick aluminum alloy front layer significantly enhances the ballistic limit velocity (BLV) of the 5 mm thick 316L stainless steel target plate, increasing it from 167.5 m/s to 250.7 m/s. The enhancement mechanism is closely related to the transition in the failure mode from localized shear plugging to a combination of bulging, dishing, and plugging. This shift substantially improves the structure’s overall plastic deformation capacity and energy dissipation efficiency. This research provides an effective solution and establishes a reliable experimental–numerical benchmark for the lightweight, impact-resistant design of hydrogen storage tanks. Full article
(This article belongs to the Special Issue Mechanical Behavior of Advanced Engineering Materials (2nd Edition))
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20 pages, 5906 KB  
Article
Multi-Objective Optimization of Surface Roughness, Cutting Force, and Temperature in Ultrasonic-Vibration-Assisted Milling of Titanium Alloy
by Gaofeng Hu, Yanjie Lu, Shengming Zhou, Xin He, Fenghui Zhang, Pengchao Zhu, Mingshang Wang, Taowei Tan and Guangjun Chen
Micromachines 2025, 16(8), 936; https://doi.org/10.3390/mi16080936 - 14 Aug 2025
Cited by 1 | Viewed by 1164
Abstract
Titanium alloys (Ti-6Al-4V) are widely used in the aerospace field. However, as a typical difficult-to-machine material, titanium alloys have a low thermal conductivity, a high chemical activity, and a significant adiabatic shear effect. In conventional milling (CM), the temperature in the cutting zone [...] Read more.
Titanium alloys (Ti-6Al-4V) are widely used in the aerospace field. However, as a typical difficult-to-machine material, titanium alloys have a low thermal conductivity, a high chemical activity, and a significant adiabatic shear effect. In conventional milling (CM), the temperature in the cutting zone rises sharply, leading to tool adhesion, rapid wear, and damage to the workpiece surface. This article systematically investigated the influence of process parameters on the surface roughness, cutting force, and cutting temperature in the ultrasonic-vibration-assisted milling (UAM) process of titanium alloys, based on which multi-objective optimization process of the milling process parameters was conducted, by utilizing the grey relational analysis method. An orthogonal experiment with four factors and four levels was conducted. The effects of various process parameters on the surface roughness, cutting force, and cutting temperature were systematically analyzed for both UAM and CM. The grey relational analysis method was employed to transform the optimization problem of multiple process target parameters into a single-objective grey relational degree optimization problem. The optimized parameter combination was as follows: an ultrasonic amplitude of 6 μm, a spindle speed of 6000 rpm, a cutting depth of 0.20 mm, and a feed rate of 200 mm/min. The experimental results indicated that the surface roughness Sa was 0.268 μm, the cutting temperature was 255.39 °C, the cutting force in the X direction (FX) was 5.2 N, the cutting force in the Y direction (FY) was 7.9 N, and the cutting force in the Z direction (FZ) was 6.4 N. The optimization scheme significantly improved the machining quality and reduced both the cutting forces and the cutting temperature. Full article
(This article belongs to the Section E:Engineering and Technology)
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23 pages, 3795 KB  
Article
Structural Analysis of the Newly Prepared Ti55Al27Mo13 Alloy by Aluminothermic Reaction
by Štefan Michna, Jaroslava Svobodová, Anna Knaislová, Jan Novotný and Lenka Michnová
Materials 2025, 18(15), 3583; https://doi.org/10.3390/ma18153583 - 30 Jul 2025
Cited by 1 | Viewed by 662
Abstract
This study presents the structural and compositional characterisation of a newly developed Ti55Al27Mo13 alloy synthesised via aluminothermic reaction. The alloy was designed to overcome the limitations of conventional processing routes for high–melting–point elements such as Ti and Mo, enabling the formation of a [...] Read more.
This study presents the structural and compositional characterisation of a newly developed Ti55Al27Mo13 alloy synthesised via aluminothermic reaction. The alloy was designed to overcome the limitations of conventional processing routes for high–melting–point elements such as Ti and Mo, enabling the formation of a complex, multi–phase microstructure in a single high–temperature step. The aim was to develop and characterise a material with microstructural features expected to enhance wear resistance, oxidation behaviour, and thermal stability in future applications. The alloy is intended as a precursor for composite nanopowders and surface coatings applied to aluminium–, magnesium–, and iron–based substrates subjected to mechanical and thermal loading. Elemental analysis (XRF, EDS) confirmed the presence of Ti, Al, Mo, and minor elements such as Si, Fe, and C. Microstructural investigations using laser confocal and scanning electron microscopy revealed a heterogeneous structure comprising solid solutions, eutectic regions, and dispersed oxide and carbide phases. Notably, the alloy exhibits high hardness values, reaching >2400 HV in Al2O3 regions and ~1300 HV in Mo– and Si–enriched solid solutions. These results suggest the material’s substantial potential for protective surface engineering. Further tribological, thermal, and corrosion testing, conducted with meticulous attention to detail, will follow to validate its functional performance in target applications. Full article
(This article belongs to the Section Metals and Alloys)
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14 pages, 3023 KB  
Article
Tensile and Flexural Behavior of Metal–Polymer Friction Stir Buttstrap Composite Panels
by Arménio N. Correia, Daniel F. O. Braga, Ricardo Baptista and Virgínia Infante
Polymers 2025, 17(15), 2084; https://doi.org/10.3390/polym17152084 - 30 Jul 2025
Cited by 1 | Viewed by 707
Abstract
This study investigates the friction stir joining of AA6082-T6 aluminum alloy and Noryl GFN2 polymer in a buttstrap configuration, targeting the development of lightweight cylindrical-shaped structures where the polymer provides thermal, chemical, and electrical insulation, while the aluminum ensures mechanical integrity. A parametric [...] Read more.
This study investigates the friction stir joining of AA6082-T6 aluminum alloy and Noryl GFN2 polymer in a buttstrap configuration, targeting the development of lightweight cylindrical-shaped structures where the polymer provides thermal, chemical, and electrical insulation, while the aluminum ensures mechanical integrity. A parametric analysis was carried out to assess the ability to produce friction stir buttstrap composite panels in a single processing step and assess the resulting tensile and flexural behavior. To that end, travel and rotating speeds ranging from 2150 to 2250 rpm, and 100 to 140 mm/min, respectively, were employed while keeping plunge depth and the tilt angle constant. A total of nine composite joints were successfully produced and subsequently subjected to both tensile and four-point bending tests. The tensile and flexural strength results ranged from 80 to 139 MPa, and 39 to 47 MPa, respectively. Moreover, the microstructural examination revealed that all joints exhibited a defect within the joining region and its size and shape had a significant effect on tensile strength, whereas the flexural strength was less affected with more uniform results. The joining region was also characterized by a decrease in hardness, particularly in the pin-affected region on the aluminum end of the joint, exhibiting a W-shaped pattern. Contrarily, on the polymeric end of the joining region, no significant change in hardness was observed. Full article
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26 pages, 24144 KB  
Article
Machining Characteristics During Short Hole Drilling of Titanium Alloy Ti10V2Fe3Al
by Michael Storchak
Materials 2024, 17(22), 5569; https://doi.org/10.3390/ma17225569 - 14 Nov 2024
Viewed by 1227
Abstract
The single-phase titanium ß-alloy Ti10V2Fe3Al (Ti-1023) has been widely used in the aerospace industry due to its unique mechanical properties, which include high fatigue strength and fracture toughness, as well as high corrosion resistance. On the other hand, these unique properties significantly hinder [...] Read more.
The single-phase titanium ß-alloy Ti10V2Fe3Al (Ti-1023) has been widely used in the aerospace industry due to its unique mechanical properties, which include high fatigue strength and fracture toughness, as well as high corrosion resistance. On the other hand, these unique properties significantly hinder the cutting processes of this material, especially those characterized by a closed machining process area, such as drilling. This paper is devoted to the study of the short hole drilling process of the above-mentioned titanium alloy using direct measurements and numerical modeling. Measurements of the cutting force components in the drilling process and determination of the resultant cutting force and total cutting power were performed. The macro- and microstructure of chips generated during drilling were analyzed, and the dependence of the chip compression ratio and the distance between neighboring segments of serrated chips on cutting speed and drill feed was determined. Experimental studies were supplemented by determining the temperature on the lateral clearance face of the drill’s outer cutting insert in dependence on the cutting modes. For the modeling of the drilling process using the finite element model, the parameters of the triad of component submodels of the numerical model were determined: the machined material model, the model of contact interaction between the tool and the machined material, and the fracture model of the machined material. The determination of these parameters was performed through the DOE sensitivity analysis. The target values for performing this analysis were the total cutting power and the distance between neighboring chip segments. The maximum deviation between the simulated and experimentally determined values of the resulting cutting force is no more than 25%. At the same time, the maximum deviation between the measured values of the temperature on the lateral clearance face of the drill’s outer cutting insert and the corresponding simulated values is 26.1%. Full article
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26 pages, 14835 KB  
Article
Mechanical and Tribological Properties of (AlCrNbSiTiMo)N High-Entropy Alloy Films Prepared Using Single Multiple-Element Powder Hot-Pressed Sintered Target and Their Practical Application in Nickel-Based Alloy Milling
by Jeng-Haur Horng, Wen-Hsien Kao, Wei-Chen Lin and Ren-Hao Chang
Lubricants 2024, 12(11), 391; https://doi.org/10.3390/lubricants12110391 - 14 Nov 2024
Cited by 1 | Viewed by 1700
Abstract
(AlCrNbSiTiMo)N high-entropy alloy films with different nitrogen contents were deposited on tungsten carbide substrates using a radio-frequency magnetron sputtering system. Two different types of targets were used in the sputtering process: a hot-pressing sintered AlCrNbSiTi target fabricated using a single powder containing multiple [...] Read more.
(AlCrNbSiTiMo)N high-entropy alloy films with different nitrogen contents were deposited on tungsten carbide substrates using a radio-frequency magnetron sputtering system. Two different types of targets were used in the sputtering process: a hot-pressing sintered AlCrNbSiTi target fabricated using a single powder containing multiple elements and a vacuum arc melting Mo target. The deposited films were denoted as RN0, RN33, RN43, RN50, and RN56, where RN indicates the nitrogen flow ratio relative to the total nitrogen and argon flow rate (RN = (N2/(N2 + Ar)) × 100%). The as-sputtered films were vacuum annealed, with the resulting films denoted as HRN0, HRN33, HRN43, HRN50, and HRN56, respectively. The effects of the nitrogen content on the composition, microstructure, mechanical properties, and tribological properties of the films, in both as-sputtered and annealed states, underwent thorough analysis. The RN0 and RN33 films displayed non-crystalline structures. However, with an increase in nitrogen content, the RN43, RN50, and RN56 films transitioned to FCC structures. Among the as-deposited films, the RN43 film exhibited the best mechanical and tribological properties. All of the annealed films, except for the HRN0 film, displayed an FCC structure. In addition, they all formed an MoO3 solid lubricating phase, which reduced the coefficient of friction and improved the anti-wear performance. The heat treatment HRN43 film displayed the supreme hardness, H/E ratio, and adhesion strength. It also demonstrated excellent thermal stability and the best wear resistance. As a result, in milling tests on Inconel 718, the RN43-coated tool demonstrated a significantly lower flank wear and notch wear, indicating an improved machining performance and extended tool life. Thus, the application of the RN43 film in aerospace manufacturing can effectively reduce the tool replacement cost. Full article
(This article belongs to the Special Issue Recent Advances in Tribological Properties of Machine Tools)
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15 pages, 7268 KB  
Article
Thermomechanical Pathways for Accurate Microstructural Control of Ti–7Ag Alloy: Towards a New Generation of Antibacterial Materials for Medical Applications
by Julie Deya, Stéphanie Delannoy, Philippe Vermaut and Frédéric Prima
Metals 2024, 14(5), 577; https://doi.org/10.3390/met14050577 - 14 May 2024
Cited by 2 | Viewed by 1900
Abstract
This study delved into exploring microstructural states in a Ti–7Ag alloy to achieve targeted functional and structural properties. Specifically, the focus was on attaining a homogeneously precipitated state and a solid solution, known for their potential to combine functional traits like corrosion resistance [...] Read more.
This study delved into exploring microstructural states in a Ti–7Ag alloy to achieve targeted functional and structural properties. Specifically, the focus was on attaining a homogeneously precipitated state and a solid solution, known for their potential to combine functional traits like corrosion resistance and antibacterial activity with structural properties such as mechanical strength. However, obtaining these optimized microstructures presents challenges due to kinetic considerations. A key finding of this study was the crucial role of a pre-deformation stage, prior to heat treatment, to create an even distribution of fine Ti2Ag precipitates. Moreover, we demonstrated that starting from this precipitated state, a controlled dissolution step could yield a single-phase solid solution with similar grain size. Therefore, a tailored set of thermomechanical treatments was developed to achieve both microstructures, and these metallurgical states were fully characterized combining SEM (BSE imaging and EDS analysis), TEM, and XRD. Associated mechanical properties were also assessed by tensile testing. In addition, the process was proven to be robust enough to overcome potential industrial problems, such as slow cooling rates when water-quenching large ingots. Considering the limited existing documentation on microstructural features in Ti–Ag alloys, this work on this model alloy significantly advanced our current understanding of the broader Ti–Ag alloy system by providing new data and showcasing a tailored approach involving thermomechanical treatments. Full article
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12 pages, 2166 KB  
Article
Preparation of FeNiCoCrCu Thin Films by Ionized Jet Deposition Method: Determination of Elemental Transfer Coefficients
by Jáchym Lis, Jakub Skočdopole, Petr Jaroš, Jiří Čapek, Karel Trojan, Martin Dráb, Monika Kučeráková, Stanislav Vratislav and Ladislav Kalvoda
Crystals 2024, 14(3), 263; https://doi.org/10.3390/cryst14030263 - 7 Mar 2024
Viewed by 1880
Abstract
Investigation of high-entropy alloys in form of bulk samples as well as thin films is currently one of the fastest growing areas in the study of metal alloys. In this paper, a bulk sample of FeNiCoCuCr high-entropy alloy ingot with equimolar composition is [...] Read more.
Investigation of high-entropy alloys in form of bulk samples as well as thin films is currently one of the fastest growing areas in the study of metal alloys. In this paper, a bulk sample of FeNiCoCuCr high-entropy alloy ingot with equimolar composition is prepared by the laboratory arc melting method under an argon atmosphere and used as a source target for deposition of thin films on Si (111) single-crystalline substrates using a novel ionized jet deposition method. The morphology, chemical composition, and real crystalline structure of the target and the prepared layers were characterized by scanning electron microscopy, atomic force microscopy, energy-dispersive X-ray spectroscopy, and X-ray and neutron diffraction methods. Transfer coefficients characterizing the mass transport between the target and the grown film were calculated for each of the constituting metallic elements as the ratio of the atomic concentration found in the prepared film divided by its concentration in the deposition target. The dependence of the obtained transfer coefficients on the IJD acceleration voltage is discussed with respect to the main physical and geometric parameters of the deposition process, and their correlations with the cohesive energy of the elements forming the HEA are proposed. Full article
(This article belongs to the Special Issue Preparation and Properties of Alloys by Physical Vapor Deposition)
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16 pages, 7266 KB  
Article
Exploring New Parameters to Advance Surface Roughness Prediction in Grinding Processes for the Enhancement of Automated Machining
by Mohammadjafar Hadad, Samareh Attarsharghi, Mohsen Dehghanpour Abyaneh, Parviz Narimani, Javad Makarian, Alireza Saberi and Amir Alinaghizadeh
J. Manuf. Mater. Process. 2024, 8(1), 41; https://doi.org/10.3390/jmmp8010041 - 14 Feb 2024
Cited by 22 | Viewed by 3857
Abstract
Extensive research in smart manufacturing and industrial grinding has targeted the enhancement of surface roughness for diverse materials including Inconel alloy. Recent studies have concentrated on the development of neural networks, as a subcategory of machine learning techniques, to predict non-linear roughness behavior [...] Read more.
Extensive research in smart manufacturing and industrial grinding has targeted the enhancement of surface roughness for diverse materials including Inconel alloy. Recent studies have concentrated on the development of neural networks, as a subcategory of machine learning techniques, to predict non-linear roughness behavior in relation to various parameters. Nonetheless, this study introduces a novel set of parameters that have previously been unexplored, contributing to the advancement of surface roughness prediction for the grinding of Inconel 738 superalloy considering the effects of dressing and grinding parameters. Hence, the current study encompasses the utilization of a deep artificial neural network to forecast roughness. This implementation leverages an extensive dataset generated in a recent experimental study by the authors. The dataset comprises a multitude of process parameters across diverse conditions, including dressing techniques such as four-edge and single-edge diamond dresser, alongside cooling approaches like minimum quantity lubrication and conventional wet techniques. To evaluate a robust algorithm, a method is devised that involves different networks utilizing various activation functions and neuron sizes to distinguish and select the best architecture for this study. To gauge the accuracy of the methods, mean squared error and absolute accuracy metrics are applied, yielding predictions that fall within acceptable ranges for real-world industrial roughness standards. The model developed in this work has the potential to be integrated with the Industrial Internet of Things to further enhance automated machining. Full article
(This article belongs to the Special Issue Industry 4.0: Manufacturing and Materials Processing)
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17 pages, 1835 KB  
Article
Accelerating Elastic Property Prediction in Fe-C Alloys through Coupling of Molecular Dynamics and Machine Learning
by Sandesh Risal, Navdeep Singh, Yan Yao, Li Sun, Samprash Risal and Weihang Zhu
Materials 2024, 17(3), 601; https://doi.org/10.3390/ma17030601 - 26 Jan 2024
Cited by 5 | Viewed by 2900
Abstract
The scarcity of high-quality data presents a major challenge to the prediction of material properties using machine learning (ML) models. Obtaining material property data from experiments is economically cost-prohibitive, if not impossible. In this work, we address this challenge by generating an extensive [...] Read more.
The scarcity of high-quality data presents a major challenge to the prediction of material properties using machine learning (ML) models. Obtaining material property data from experiments is economically cost-prohibitive, if not impossible. In this work, we address this challenge by generating an extensive material property dataset comprising thousands of data points pertaining to the elastic properties of Fe-C alloys. The data were generated using molecular dynamic (MD) calculations utilizing reference-free Modified embedded atom method (RF-MEAM) interatomic potential. This potential was developed by fitting atomic structure-dependent energies, forces, and stress tensors evaluated at ground state and finite temperatures using ab-initio. Various ML algorithms were subsequently trained and deployed to predict elastic properties. In addition to individual algorithms, super learner (SL), an ensemble ML technique, was incorporated to refine predictions further. The input parameters comprised the alloy’s composition, crystal structure, interstitial sites, lattice parameters, and temperature. The target properties were the bulk modulus and shear modulus. Two distinct prediction approaches were undertaken: employing individual models for each property prediction and simultaneously predicting both properties using a single integrated model, enabling a comparative analysis. The efficiency of these models was assessed through rigorous evaluation using a range of accuracy metrics. This work showcases the synergistic power of MD simulations and ML techniques for accelerating the prediction of elastic properties in alloys. Full article
(This article belongs to the Special Issue Ductility, Formability and Microstructure of Alloys and Steels)
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12 pages, 2127 KB  
Article
Recovery of Noble Metals (Au, Pt, Ir, and Ta) from Spent Single-Use Medical–Technological Products
by Evgenios Kokkinos, Charikleia Prochaska, Angeliki Lampou, Effrosyni Peleka, Konstantinos Simeonidis, Georgios Vourlias and Anastasios Zouboulis
Minerals 2024, 14(1), 90; https://doi.org/10.3390/min14010090 - 12 Jan 2024
Cited by 4 | Viewed by 2750
Abstract
Due to their unique properties, i.e., fluoroscopy response and inertness, noble metals and alloys are present in several widespread medical–technological products, such as catheters, guide-wires, and stents. Despite their value, these products serve as single-use consumables, following a fate of solid waste disposal [...] Read more.
Due to their unique properties, i.e., fluoroscopy response and inertness, noble metals and alloys are present in several widespread medical–technological products, such as catheters, guide-wires, and stents. Despite their value, these products serve as single-use consumables, following a fate of solid waste disposal and loss of their valuable metals. This work studies the development of a treatment methodology to recover noble metals such as Pt, Ir, Au, and Ta from certain commercial products commonly used for medical practices. In particular, a sequence of preliminary pyrolysis, aiming at polymer elimination, as well as an acid digestion step for selective metals dissolution, is suggested. Pyrolysis was capable of enriching samples with the targeted metals, though a small change in their oxidation states was observed. Still, acid digestion was fully able to successfully separate Au using a 50% v/v aqua regia solution for 30 min at room temperature and the Pt/Ir using concentrated aqua regia for 72 h under heating. Dissolution of Ta required a different leaching solution, i.e., a 50% v/v HF/H2SO4 mixture for 10 h under heating. According to the developed method, selective extraction of such noble metals in a concentrated slurry provides a high potential for the complete recovery and valorization of otherwise disposed medical wastes. Full article
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17 pages, 13507 KB  
Article
Mechanical Properties and Corrosion Resistance of AlCrNbSiTiN High Entropy Alloy Nitride Coatings
by Bih-Show Lou, Yu-Chen Lin and Jyh-Wei Lee
Coatings 2023, 13(10), 1724; https://doi.org/10.3390/coatings13101724 - 2 Oct 2023
Cited by 19 | Viewed by 3442
Abstract
High-entropy alloy (HEA) nitride coatings have been extensively studied due to their desirable properties of high hardness, thermal stability, and corrosion resistance. Among HEA nitride thin films, the AlCrNbSiTiN coatings exhibit very good hardness, high temperature strength, and thermal stability. In this study, [...] Read more.
High-entropy alloy (HEA) nitride coatings have been extensively studied due to their desirable properties of high hardness, thermal stability, and corrosion resistance. Among HEA nitride thin films, the AlCrNbSiTiN coatings exhibit very good hardness, high temperature strength, and thermal stability. In this study, six AlCrNbSiTiN HEA coatings with different Al and Cr contents were synthesized using a co-sputtering system with a high-power impulse magnetron sputtering (HiPIMS) power connected to an Al70Cr30 target and a mid-frequency power connected with an Al4Cr2NbSiTi2 high-entropy alloy target. The input power of the Al70Cr30 target was adjusted to obtain AlCrNbSiTiN coatings with different Al and Cr contents. It is observed that the sum of the Al and Cr contents and the (Al + Cr)/(Al + Cr + Nb + Si + Ti) ratio of the AlCrNbSiTiN coatings increased from 59 to 91 at.% when the input power of the Al70Cr30 target increased from 700 W to 1100 W. The single NaCl-type (B1) face-centered cubic (FCC) phase was observed for each coating. The hardness of the coatings increased from 21.2 to 28.2 GPa with increasing Al and Cr contents due to the grain size refinement effect brought by the increasing HiPIMS power. The wear depth and wear rate of the coatings sequentially decreased from 544 to 24 nm and from 2.79 × 10−5 to 2.63 × 10−7 mm3N−1m−1, respectively. Although the adhesion slowly decreased with increasing Al and Cr contents and the hardness of the coating, there was adequate adhesion with a minimum LC3 critical load of 36.1 N. The corrosion resistance of 304 stainless steel in a 3.5 wt.% NaCl aqueous solution was improved by deposition of the AlCrNbSiTiN coating. In this work, the high-entropy AlCrNbSiTiN nitride coating with a (Al + Cr)/(Al + Cr + Nb + Si + Ti) ratio of 91% exhibited excellent surface roughness, the highest hardness of 28.2 GPa, adequate adhesion, and the lowest wear rate of 2.63 × 10−7 mm3N−1m−1 due to its grain refinement effect by the ion bombardment generated with HiPIMS. Full article
(This article belongs to the Special Issue High Entropy Alloy Films)
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