Scripta MaterialiaPub Date : 2025-10-04DOI: 10.1016/j.scriptamat.2025.117013
Kamlesh Sahoo , Shruti Diwase , Manish Kumar Singh , R Santhanam , Rahul M R
{"title":"Materials Informatics approach to design new high-entropy shape memory alloys","authors":"Kamlesh Sahoo , Shruti Diwase , Manish Kumar Singh , R Santhanam , Rahul M R","doi":"10.1016/j.scriptamat.2025.117013","DOIUrl":"10.1016/j.scriptamat.2025.117013","url":null,"abstract":"<div><div>The current study uses a materials informatics approach to design new high-entropy shape memory alloys (HESMAs). The two-stage Synthetic Minority Oversampling Technique (SMOTE) was used to enhance the dataset. Several machine learning models are trained and tested to predict martensite start temperature (Ts). The trained ML models are used to select new potential compositions of HESMAs. A modified Artificial Neural Network (ANN) model shows a testing R<sup>2</sup> score of 0.89 and predicted the new alloys transformation temperature comparable to the experimental data. The effect of material descriptors on the prediction of Ts is interpreted using SHAP and LIME. The global interpretation of the test dataset is done using SHAP and identifies that δ and VEC positively affect the mean SHAP value for the studied dataset. The DSC data shows the martensitic and austenite transformation, and the compression stress-strain diagram confirms the typical detwinning behaviour of shape memory alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117013"},"PeriodicalIF":5.6,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-03DOI: 10.1016/j.scriptamat.2025.117024
Liliana Romero Resendiz , Muhammad Naeem , Vicente Amigo , Christina Reinhard , Stefan Michalik , Terence G. Langdon , Yi Huang
{"title":"Retained-austenite transformation precedes grain fragmentation in carbon-partitioned QP1180 steel","authors":"Liliana Romero Resendiz , Muhammad Naeem , Vicente Amigo , Christina Reinhard , Stefan Michalik , Terence G. Langdon , Yi Huang","doi":"10.1016/j.scriptamat.2025.117024","DOIUrl":"10.1016/j.scriptamat.2025.117024","url":null,"abstract":"<div><div>Understanding the mechanistic interplay between phase transformation and grain fragmentation is critical for microstructural control in advanced structural steels subjected to severe shear. Here, we investigate the activation sequence of retained-austenite transformation and grain fragmentation along the radial strain gradient of a single QP1180 steel disk processed by high-pressure torsion. Synchrotron-based high-energy X-ray diffraction and microscopy reveal a pronounced austenite (γ) → martensite (α′/α) transformation that saturates at a critical equivalent von Mises strain <span><math><msub><mover><mrow><mrow><mi>ε</mi></mrow></mrow><mo>‾</mo></mover><mi>T</mi></msub></math></span> ∼ 8.5. Concomitantly, γ grain size decreases sharply up to <span><math><msub><mover><mrow><mrow><mi>ε</mi></mrow></mrow><mo>‾</mo></mover><mi>T</mi></msub></math></span>, while γ peak broadening and microstructural analysis suggest limited grain fragmentation of austenite during transformation. These findings demonstrate that γ-phase reduction is primarily driven by phase transformation prior to the onset of defect-induced fragmentation. This mechanistic activation order and the critical strain <span><math><msub><mover><mrow><mrow><mi>ε</mi></mrow></mrow><mo>‾</mo></mover><mi>T</mi></msub></math></span> provide key inputs for calibrating physics-based constitutive models and defining robust process windows for industrial forming operations and component design.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117024"},"PeriodicalIF":5.6,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-03DOI: 10.1016/j.scriptamat.2025.117025
Md Hafijur Rahman, Nahid Sultan Al-Mamun, Hajin Oh, Aman Haque
{"title":"Athermal defect recovery in high entropy alloys: Real-time evidence from in-situ TEM","authors":"Md Hafijur Rahman, Nahid Sultan Al-Mamun, Hajin Oh, Aman Haque","doi":"10.1016/j.scriptamat.2025.117025","DOIUrl":"10.1016/j.scriptamat.2025.117025","url":null,"abstract":"<div><div>Conventional annealing of high-entropy alloys relies on elevated temperatures to promote defect recovery and microstructural refinement, but such treatments are slow, composition-dependent, and often lead to uncontrolled grain growth. In this study, we explore electron wind force (EWF) as a low temperature, athermal route to rapid defect mitigation in a CuCoNiFeCr system. Using in-situ transmission electron microscopy, we directly tracked the same microstructural region while increasing EWF magnitude. Our observations revealed a progressive reduction in defect density. Short duration (40 µs), low frequency (2 Hz), low-current (0.1 A) pulses mitigated most of the mobile defects in 5 min. Increasing current amplitude drove extensive defect migration, with limited grain growth. Ex-situ annealing of bulk HEA corroborated these findings, showing a ∼26.8 % decrease in electrical resistance and a ∼12.5 % reduction in hardness, consistent with dislocation annihilation and structural relaxation. Similar recovery trends observed in aluminum confirm the generality of the approach.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117025"},"PeriodicalIF":5.6,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-02DOI: 10.1016/j.scriptamat.2025.117007
Yiwei Ju , Zhen Chen , Guoqing Li , Shizhong Liu , Kaihan Gao , Shuai Li , Yang Zhang , Shuan Ma , Zhenxue Shi , Hengqiang Ye , Jiarong Li , Jing Zhu
{"title":"The plastic deformation ability of σ phase during creep in superalloys","authors":"Yiwei Ju , Zhen Chen , Guoqing Li , Shizhong Liu , Kaihan Gao , Shuai Li , Yang Zhang , Shuan Ma , Zhenxue Shi , Hengqiang Ye , Jiarong Li , Jing Zhu","doi":"10.1016/j.scriptamat.2025.117007","DOIUrl":"10.1016/j.scriptamat.2025.117007","url":null,"abstract":"<div><div>In superalloys, topologically close-packed (TCP) phases are strongly linked to the mechanical performance, but the evolution of their microstructures during creep remains elusive, hindering comprehensively understanding their impact on superalloys. In this work, we discover that the σ phase, one of the TCP phases, exhibits cooperative plastic deformation facilitated by stacking faults (SFs) in the (001)<sub>σ</sub> plane. By utilizing multi-slice electron ptychography, the detailed structure and formation mechanism of these SFs are revealed. Creep experiments combined with micro-scale statistical analyses demonstrate that the σ phase can undergo cooperative plastic deformation during creep. Furthermore, macro-scale panoramic atlases prove the cooperative deformation of the σ phase has macroscopic representativeness. Our findings elucidate that stress concentrations between the σ and γ′ phases can be partially relieved by σ phase plastic deformation, reducing some adverse effects produced by the σ phase.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117007"},"PeriodicalIF":5.6,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-02DOI: 10.1016/j.scriptamat.2025.117021
An-Chen Fan , Chun-Han Wen , Chi Weng , Daniel B. Miracle , Ming-Hung Tsai
{"title":"A new phase inversion mechanism in refractory high-entropy superalloys: Volumetric phase inversion driven by an asymmetric miscibility gap","authors":"An-Chen Fan , Chun-Han Wen , Chi Weng , Daniel B. Miracle , Ming-Hung Tsai","doi":"10.1016/j.scriptamat.2025.117021","DOIUrl":"10.1016/j.scriptamat.2025.117021","url":null,"abstract":"<div><div>Refractory high-entropy superalloys (RHESAs) often exhibit an inverted microstructure—an ordered B2 matrix with disordered A2 precipitates—which limits their applicability. While topological phase inversion has been reported in RHESAs, we identify a distinct mechanism, termed volumetric phase inversion (VPI), that reverses the matrix and precipitate phases purely through temperature change. This inversion, observed in a model RHESA, is driven by a strongly asymmetric miscibility gap (MG). The asymmetry arises from unequal shifts in their Gibbs free-energy minima with temperature, primarily due to distinct Al partitioning and differing thermodynamic responses. The mechanism is validated using subregular solution modeling in two ternary proxy subsystems, both reproducing asymmetric MG behavior and confirming the enthalpy–entropy interplay. To our knowledge, this is the first report of a temperature-driven reversal of phase volume fractions in a metallic system. These findings establish VPI as a new thermodynamic pathway for microstructural control in RHESAs and beyond.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117021"},"PeriodicalIF":5.6,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-01DOI: 10.1016/j.scriptamat.2025.117022
Fei-Fei Du , Chun-Guang Bai , Diao-Feng Li , Zhi-Qiang Zhang , Jing-Ping Cui , Ran Wang , Dong-Sheng Xu , Rui Yang
{"title":"Co-evolution of multiple metastable phases during ageing and their unique contributions to strengthening in a novel α+β dual-phase titanium alloy","authors":"Fei-Fei Du , Chun-Guang Bai , Diao-Feng Li , Zhi-Qiang Zhang , Jing-Ping Cui , Ran Wang , Dong-Sheng Xu , Rui Yang","doi":"10.1016/j.scriptamat.2025.117022","DOIUrl":"10.1016/j.scriptamat.2025.117022","url":null,"abstract":"<div><div>This study investigates the co-evolution behavior of multiple metastable phases, including α″, ω<sub>ath</sub>, and β<sub>m</sub> in a novel α+β dual-phase Ti alloy during ageing at 400 °C. The detailed temporal transformation sequence of the β phase is ω<sub>ath</sub>+α″+β<sub>r</sub>→α″+ω<sub>iso</sub>→ω<sub>iso</sub>+α<sub>s</sub>→α<sub>s</sub>. The ageing kinetics can be categorized into three representative stages: (ⅰ) rapid ω<sub>ath</sub> decomposition in the initial stage (t <0.25 h), (ⅱ) sustained α″→α<sub>s</sub> transformation and precipitation/growth of ω<sub>iso</sub>(0.25 h<t<4 h), and (ⅲ) ω<sub>iso</sub> assisted α<sub>s</sub> nucleation and α<sub>s</sub> coarsening (4 h<t<12 h). A clear relationship among metastable phases transformation, phase size, volume fraction and tensile properties was established, enabling the large-scale tunability of tensile strength from 1200 MPa to 1700 MPa. This work not only provides new insights into the transformation of multiple coexisting metastable phases in dual-phase titanium alloys, but also provides valuable guidance for the strategic design of metastable phases to strengthen titanium alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117022"},"PeriodicalIF":5.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-01DOI: 10.1016/j.scriptamat.2025.117010
Guowei Zhou , Yuanzhe Hu , Qi Wang , Marko Knezevic , Dayong Li
{"title":"On the efficient texture representation in neural network methods for plastic deformation modelling","authors":"Guowei Zhou , Yuanzhe Hu , Qi Wang , Marko Knezevic , Dayong Li","doi":"10.1016/j.scriptamat.2025.117010","DOIUrl":"10.1016/j.scriptamat.2025.117010","url":null,"abstract":"<div><div>Representation of crystallographic texture and its evolution is critical for efficient mesoscale modelling of plastic deformation. Although Euler angles are widely adopted to represent texture, the high dimensionality and unclear correlation with stress responses compromise their effectiveness in neural network-based deformation modelling, especially when applied to diverse textures. In the current work, a texture component description method is adopted in the neural network developments to predict the texture evolution and its effects by leveraging the Fourier coefficients of generalized spherical harmonics functions, where a complex texture can be described through a linear combination of base components’ coefficients. The results with Random, Cube and S texture components illustrate that the component-based description strategy with Fourier coefficients enables the model to predict the responses of various texture component combinations without complex training and fine-tuning processes. The novel description is argued to be an efficient texture representation method for neural network models.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117010"},"PeriodicalIF":5.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-10-01DOI: 10.1016/j.scriptamat.2025.117015
Susumu Minami, Seito Nishihara, Sota Hogaki, Takahiro Shimada
{"title":"Giant transverse thermoelectric conductivity in L12-type Fe3Ga: A first-principles study","authors":"Susumu Minami, Seito Nishihara, Sota Hogaki, Takahiro Shimada","doi":"10.1016/j.scriptamat.2025.117015","DOIUrl":"10.1016/j.scriptamat.2025.117015","url":null,"abstract":"<div><div>Anomalous Nernst effect (ANE), a transverse thermoelectric effect, has attracted attention as a promising route for thermoelectric applications. While intrinsic components of ANE can be understood through Berry phase concepts in the electronic structure; however, systematic investigations of its enhancement mechanisms remain limited. Here, we demonstrate the giant transverse thermoelectric conductivity <span><math><msub><mrow><mi>α</mi></mrow><mrow><mi>x</mi><mi>y</mi></mrow></msub><mo>∼</mo><mn>3.0</mn></math></span> AK<sup>−1</sup>m<sup>−1</sup> in ferromagnetic L1<sub>2</sub>-type Fe<sub>3</sub>Ga at room temperature, and it reaches ∼4.0 AK<sup>−1</sup>m<sup>−1</sup> at high-temperature region (500 K). Moreover, electron carrier doping can also enhance its response to reach ∼4.5 AK<sup>−1</sup>m<sup>−1</sup>. Our detailed analysis reveals that this enhancement originates from nodal lines in the band structure, which generate large Berry curvature. The results established a clear physics between topological electronic structures and enhanced thermoelectric responses and provide valuable insights for designing high-performance ANE-based magnetic thermoelectric materials.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117015"},"PeriodicalIF":5.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-09-30DOI: 10.1016/j.scriptamat.2025.117023
K. Russell , K. Jagadish , J. Trelewicz , A.M. Hodge
{"title":"Revisiting grain boundary segregation and precipitation in nanocrystalline metallic alloys","authors":"K. Russell , K. Jagadish , J. Trelewicz , A.M. Hodge","doi":"10.1016/j.scriptamat.2025.117023","DOIUrl":"10.1016/j.scriptamat.2025.117023","url":null,"abstract":"<div><div>Nanostructured metallic alloys exhibit an inherently high volumetric density of grain boundaries, which could be stabilized either through kinetic pinning effects, thermodynamic solute enrichment of grain boundaries, or a combination of both. While there have been a multitude of recent strides identifying candidate systems for realizing stable nanocrystalline grain structures, experimental literature often relies on indirect evidence that is supplemented by computational models to ascertain fundamental stabilization mechanisms. This work investigates solute behavior in annealed Fe-W and Fe-Zr alloys through the lens of competing solute segregation and oxide precipitation. Ultimately, the absolute difference between enthalpies of segregation and oxide formation was demonstrated as a useful qualitative metric for evaluating nanocrystalline systems for potential grain boundary enrichment. The importance of high-resolution characterization is underscored, as seemingly thermodynamic stabilization can be easily convoluted with kinetically pinning features at the nanoscale.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117023"},"PeriodicalIF":5.6,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scripta MaterialiaPub Date : 2025-09-30DOI: 10.1016/j.scriptamat.2025.117011
Wenyi Ding , Weiping Liu , Mingjie Zheng , Min Zhang
{"title":"First-principles study on dissolution corrosion behavior of alumina coating in liquid LiPb","authors":"Wenyi Ding , Weiping Liu , Mingjie Zheng , Min Zhang","doi":"10.1016/j.scriptamat.2025.117011","DOIUrl":"10.1016/j.scriptamat.2025.117011","url":null,"abstract":"<div><div>Liquid Lithium-Lead (LiPb) alloys can act as both neutron multiplier and tritium breeder in liquid blanket of fusion reactors, however, their corrosion on structure steel is still a challenge. Add a coating on the surface of structural component is an effective way to alleviate the liquid metal corrosion. In this work, by using the first principles molecular dynamic simulations, the dissolution, diffusion of alumina coating in liquid LiPb, the penetration of Li/Pb in alumina coating and the interface structure between alumina coating and liquid LiPb were investigated to evaluate the performance of the alumina coating in liquid LiPb. These data can provide indispensable information for understanding the performance of corrosion resistant coating in liquid LiPb.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 117011"},"PeriodicalIF":5.6,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}