Acta Materialia最新文献

{"title":"Plastic deformation mechanisms of Mg-5.2Li alloy single crystals along different orientations studied by micropillar compression","authors":"Biaobiao Yang ,&nbsp;Mingdi Yu ,&nbsp;Yiwen Chen ,&nbsp;Miguel A. Monclus ,&nbsp;Fulin Wang ,&nbsp;Jingya Wang ,&nbsp;Javier LLorca","doi":"10.1016/j.actamat.2025.121605","DOIUrl":"10.1016/j.actamat.2025.121605","url":null,"abstract":"<div><div>The effect of 5.2 wt.% Li in solid solution on the critical resolved shear stress (CRSS) values of 〈<em>a〉</em> basal, 〈<em>a〉</em> prismatic, &lt;<em>c</em> + <em>a</em>&gt; pyramidal slips and extension twinning in Mg has been explored through compression tests on single crystal micropillars with different orientations. The addition of Li hardens 〈<em>a〉</em> basal slip (CRSS: 30.2 MPa) but significantly softens 〈<em>a〉</em> prismatic slip (29.0 MPa). This result contradicts the conventional wisdom, which asserts that 〈<em>a〉</em> basal slip consistently exhibits the lowest CRSS among the plastic deformation mechanisms in Mg alloys. The Li addition also hardens &lt;<em>c</em> + <em>a</em>&gt; pyramidal slip (168.1 MPa) but significantly reduces the CRSS ratio between &lt;<em>c</em> + <em>a</em>&gt; pyramidal slip and 〈<em>a〉</em> basal slip from 12.1 to 5.6. Moreover, the CRSSs for the nucleation and growth of extension twins are increased by Li addition (98.6 MPa and 71.8 MPa), whilst their ratios to 〈<em>a〉</em> basal slip were reduced (3.3 and 2.4). Finally, evidence of non-basal slip and cross-slip of dislocations between basal and non-basal planes was found. These findings demonstrate that all non-basal slip systems and extension twinning are likely to dominate plastic deformation in Mg-Li alloys, which is seldom reported in Mg and its alloys. As a result, plastic anisotropy is greatly reduced by the presence of the soft 〈<em>a〉</em> prismatic slip as well as by easier activation of &lt;<em>c</em> + <em>a</em>&gt; pyramidal slip, extension twins and cross-slip, leading to the high ductility and improved formability of Mg-Li alloys.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121605"},"PeriodicalIF":9.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A framework for supervised and unsupervised segmentation and classification of materials microstructure images","authors":"Kungang Zhang ,&nbsp;Wei Chen ,&nbsp;Wing Kam Liu ,&nbsp;L. Catherine Brinson ,&nbsp;Daniel W. Apley","doi":"10.1016/j.actamat.2025.121588","DOIUrl":"10.1016/j.actamat.2025.121588","url":null,"abstract":"<div><div>Microstructure of materials is often characterized through image analysis to understand processing-structure-properties linkages. We propose a largely automated framework that integrates unsupervised and supervised learning methods to classify micrographs according to microstructure phase/class and, for multiphase microstructures, segments them into different homogeneous regions. With the advance of manufacturing and imaging techniques, the ultra-high resolution of imaging that reveals the complexity of microstructures and the rapidly increasing quantity of images (i.e., micrographs) enables and necessitates a more powerful and automated framework to extract material characteristics and knowledge. The framework we propose can be used to gradually build a database of microstructure classes relevant to a particular process or group of materials, which can help in analyzing and discovering/identifying new materials. The framework has three steps: (1) preliminary, segmentation of multiphase micrographs so that different microstructure homogeneous regions can be identified in an unsupervised manner; (2) identification and classification of homogeneous regions of micrographs through an uncertainty-aware supervised classification network trained using the segmented micrographs from Step 1 with their identified labels verified via the built-in uncertainty quantification and minimal human inspection; (3) subsequent supervised segmentation (more powerful than the segmentation in Step 1) of multiphase microstructures through a segmentation network trained with micrographs and the results from Steps 1–2 using a form of data augmentation. This framework can iteratively characterize/segment new homogeneous or multiphase materials while expanding the database to enhance performance. The framework is demonstrated on various sets of materials and texture images.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121588"},"PeriodicalIF":9.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145188663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine-learning potentials predict orientation- and mode-dependent fracture in refractory diborides","authors":"Shuyao Lin ,&nbsp;Zhuo Chen ,&nbsp;Rebecca Janknecht ,&nbsp;Zaoli Zhang ,&nbsp;Lars Hultman ,&nbsp;Paul H. Mayrhofer ,&nbsp;Nikola Koutná ,&nbsp;Davide G. Sangiovanni","doi":"10.1016/j.actamat.2025.121568","DOIUrl":"10.1016/j.actamat.2025.121568","url":null,"abstract":"<div><div>Fracture toughness (<span><math><msub><mrow><mi>K</mi></mrow><mrow><mi>Ic</mi></mrow></msub></math></span>) and fracture strength (<span><math><msub><mrow><mi>σ</mi></mrow><mrow><mi>f</mi></mrow></msub></math></span>) are key criteria in the selection and design of reliable ceramics. However, their experimental characterization remains challenging—especially for ceramic thin films, where size and interfacial effects hinder accurate and reproducible measurements. Here, machine-learning interatomic potentials (MLIPs) trained on <em>ab initio</em> datasets of single crystal models deformed up to fracture are used to characterize transgranular cleavage in pre-cracked ceramic diboride TMB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> (TM = Ti, Zr, Hf) lattices through stress intensity factor (<span><math><mi>K</mi></math></span>)-controlled loading. Mode-I simulations performed across distinct crack geometries show that fracture is primarily driven by straight crack extension along the original plane. The corresponding macroscale fracture-initiation properties (<span><math><mrow><msub><mrow><mi>K</mi></mrow><mrow><mi>Ic</mi></mrow></msub><mo>≈</mo><mn>1</mn><mo>.</mo><mn>7</mn></mrow></math></span>–<span><math><mrow><mn>2</mn><mo>.</mo><mn>9</mn><mspace></mspace><mi>MPa</mi><mi>⋅</mi><msqrt><mrow><mtext>m</mtext></mrow></msqrt></mrow></math></span>, <span><math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><mi>f</mi></mrow></msub><mo>≈</mo><mn>1</mn><mo>.</mo><mn>6</mn></mrow></math></span>–<span><math><mrow><mn>2</mn><mo>.</mo><mn>4</mn><mspace></mspace><mi>GPa</mi></mrow></math></span>) are extrapolated using scaling laws previously established for monocrystal ceramics. Considering TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> as a representative system, additional simulations explore loading conditions ranging from pure Mode-I (opening) to Mode-II (sliding). TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> models containing prismatic cracks exhibit their lowest fracture resistance under mixed-mode conditions, where the crack deflects onto pyramidal planes—as confirmed by nanoindentation tests on TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>(0001) thin films. This study establishes <span><math><mi>K</mi></math></span>-controlled, MLIP-based simulations as predictive tools for orientation- and mode-dependent fracture in ceramics.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121568"},"PeriodicalIF":9.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145188665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of manganese content on the corrosion resistance of AZ31 Mg alloys fabricated from high-purity magnesium","authors":"Xin-Yu Peng ,&nbsp;De-Gang Xie ,&nbsp;Lei Cai ,&nbsp;Shao-Chuan Zheng ,&nbsp;Kai-Xuan Feng ,&nbsp;Rong-Chang Zeng ,&nbsp;Zhi-Wei Shan","doi":"10.1016/j.actamat.2025.121600","DOIUrl":"10.1016/j.actamat.2025.121600","url":null,"abstract":"<div><div>The widespread application of AZ31 magnesium (Mg) alloys is severely limited by their inconsistent and often poor corrosion. Manganese (Mn) is routinely added to AZ31 alloys to mitigate the adverse effects of impurity elements, particularly iron (Fe). Its efficacy depends critically on the Fe/Mn ratio, which varies with both composition and processing. Although international standards specify the allowable Mn content, the optimal Fe/Mn ratio for AZ31 alloy remains unclear, especially when fabricated from high-purity Mg feedstock. Such AZ31 alloys inherently possess low impurity levels and already exhibit improved corrosion resistance, warranting a re-evaluation of both the necessity and optimal content of Mn addition. Here, we systematically investigate the impact of Mn (0–0.4 wt.%) content —within the bounds of current standards—on the corrosion resistance of AZ31 alloys derived from high-purity Mg, and identify a critical Fe/Mn ratio of 0.0075 yields the most pronounced improvement. The resultant AZ31–0.05Mn alloy achieves a low corrosion rate (<em>P</em>_W=0.25 mm·y^-1, in 3.5 wt.% NaCl solution), comparable to that of high-purity Mg. This performance enhancement is attributed to the promotion of uniform corrosion and formation of a compact double-layer protective film (the outer: Mg(OH)₂+spinel and inner: MgO), effectively suppressing further corrosion progression. These findings not only offer crucial guidance for designing high-quality Mg alloys, particularly high corrosion-resistant Mg-Al alloys, but also underscore the need to revise alloy standards when high-purity Mg is employed.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121600"},"PeriodicalIF":9.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145188696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On the origin of grain boundary α phase mediated strain localization and crack initiation in metastable β titanium alloy","authors":"Jiaqiang Chang, Yingjie Ma, Sensen Huang, Zirong Zhai, Yingna Wu, Rui Yang, Zhenbo Zhang","doi":"10.1016/j.actamat.2025.121602","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.121602","url":null,"abstract":"Grain boundary α (α_GB) phase and adjacent precipitate-free zones (PFZs) in metastable β titanium alloys are critical microstructural features that govern strain localization and crack initiation, yet their synergistic roles in mechanical degradation remain inadequately understood. In this study in-situ mechanical testing coupled with microstructural strain mapping by high-resolution digital image correlation (HRDIC) were employed to elucidate the interplay between PFZ-mediated strain localization and plasticity of α_GB in an additive-manufactured metastable β titanium alloy. Results from <em>in-situ</em> tensile tests revealed that premature cracking of α_GB occurs at the incipient plasticity, and PFZs act as preferential pathways for rapid crack propagation, which dramatically reduces the ductility of the alloy. Hydrogen content analysis and lattice strain measurement demonstrated that the adsorption of surface hydrogen during sample preparation in a hydrous environment embrittles the α_GB. By substituting the preparation method with hydrogen-free ion milling, α_GB cracking is eliminated; however, strain localization in PFZs persists, enabling crack initiation at a later stage of plasticity. Crystallographic analyses demonstrated that slip systems with high Schmid factors in β phase regions adjacent to α_GB lamellae drive strain localization magnitudes up to two orders higher than far-field strains. These findings reveal a dual detrimental role of α_GB lamellae: promoting PFZ formation and strain localization, and serving as hydrogen-sensitive crack nucleation sites. This work further indicates that hydrogen intake during processing and service could largely alter the character of α_GB under loading and affect the performance of metastable titanium alloys in demanding environments.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"63 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Compositional design and synergistic deformation mechanisms of a lightweight Ti-Al-V-Cr-Zr-Mo medium-entropy alloy","authors":"Sujung Son ,&nbsp;Shi Woo Lee ,&nbsp;Jungwan Lee ,&nbsp;Hyeonseok Kwon ,&nbsp;Rae Eon Kim ,&nbsp;Hyojin Park ,&nbsp;Renhao Wu ,&nbsp;Sung Bo Lee ,&nbsp;Jien-Wei Yeh ,&nbsp;Hyoung Seop Kim","doi":"10.1016/j.actamat.2025.121592","DOIUrl":"10.1016/j.actamat.2025.121592","url":null,"abstract":"<div><div>A new non-equiatomic Ti-based medium-entropy alloy with the composition of Ti₆₈Al₁₀V₁₀Cr₆Zr₄Mo₂ was developed based on thermodynamic calculations and the electronic structure-guided B_o−M_d approach. This alloy exhibits a yield strength of ∼826.3 MPa in the as-cast state, which increases to ∼1370 MPa after thermomechanical processing, while retaining substantial ductility. The high alloying content not only induces significant solid solution strengthening, but also leads to the formation of short-range order (SRO). The atomic resolution image and correlated chemical mapping revealed the presence of B2-type SRO with preferential elemental pairs between small atoms (Cr, V, and Mo) and large atoms (Ti, Al, and Zr). This SRO promotes planar dislocation slip during early deformation, enabling Taylor lattice formation that enhances strain hardening and delays necking. In the later stages of plastic deformation, kink bands emerge and further improve the alloy’s ductility. Thus, rather than merely applying the medium-entropy alloy concept, this work leverages multi-level deformation mechanisms activated by high alloying to achieve superior mechanical properties. This work provides new insights into SRO-driven deformation mechanisms in Ti-based MEAs and offers a viable pathway for designing next-generation lightweight structural materials.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121592"},"PeriodicalIF":9.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145188698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomistic simulations reveal slip selection in B2-type intermetallic alloys","authors":"Lorenzo La Rosa ,&nbsp;Julian Brodie ,&nbsp;Maryam Ghazisaeidi ,&nbsp;Francesco Maresca","doi":"10.1016/j.actamat.2025.121561","DOIUrl":"10.1016/j.actamat.2025.121561","url":null,"abstract":"<div><div>Slip system selection in B2 intermetallics remains poorly understood, despite its critical role in governing their ductility—an essential property in shape memory and refractory high-entropy alloys. In this work, we investigate the atomistic mechanisms controlling slip activation in B2 phases by combining density functional theory with molecular dynamics simulations. First, we benchmark several interatomic potentials against DFT calculations to ensure accurate modelling of dislocation behaviour. Using the validated potentials, we analyse dislocation core structures and their mobility at both T=0 K and finite temperatures in three representative B2 alloys: NiAl, CoTi, and FeAl. Our results reveal that slip system activation is governed by a competition between dislocation core energy and critical resolved shear stress. Based on these findings, we propose a slip selection criterion grounded in minimising the plastic work. This framework captures the observed slip behaviour and aligns with experimental trends, offering a pathway to design B2 alloys with improved ductility.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121561"},"PeriodicalIF":9.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145188697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microstructure-aware bayesian materials design","authors":"Danial Khatamsaz, Vahid Attari, Raymundo Arróyave","doi":"10.1016/j.actamat.2025.121587","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.121587","url":null,"abstract":"In this study, we propose a novel microstructure-sensitive Bayesian optimization (BO) framework designed to enhance the efficiency of materials discovery by explicitly incorporating microstructural information. Traditional materials design approaches often focus exclusively on direct chemistry-process-property relationships, overlooking the critical role of microstructures. To address this limitation, our framework integrates microstructural descriptors as latent variables, enabling the construction of a comprehensive process-structure–property mapping that improves both predictive accuracy and optimization outcomes. By employing the active subspace method for dimensionality reduction, we identify the most influential microstructural features, thereby reducing computational complexity while maintaining high accuracy in the design process. This approach also enhances the probabilistic modeling capabilities of Gaussian processes, accelerating convergence to optimal material configurations with fewer iterations and experimental observations. We demonstrate the efficacy of our framework through synthetic and real-world case studies, including the design of Mg<span><math><msub is=\"true\"><mrow is=\"true\"></mrow><mrow is=\"true\"><mn is=\"true\">2</mn></mrow></msub></math></span>Sn<span><math><msub is=\"true\"><mrow is=\"true\"></mrow><mrow is=\"true\"><mi is=\"true\">x</mi></mrow></msub></math></span>Si<span><math><msub is=\"true\"><mrow is=\"true\"></mrow><mrow is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">−</mo><mi is=\"true\">x</mi></mrow></msub></math></span> thermoelectric materials for energy conversion. Our results underscore the critical role of microstructures in linking processing conditions to material properties, highlighting the potential of a microstructure-aware design paradigm to revolutionize materials discovery. Furthermore, this work suggests that since incorporating microstructure awareness improves the efficiency of Bayesian materials discovery, microstructure characterization stages should be integral to automated—and eventually autonomous—platforms for materials development.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"19 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183137","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Growth and stability of Pt germanides on Ge and GeSn substrates","authors":"G. Magchiels ,&nbsp;D. Deduytsche ,&nbsp;L. Kotsedi ,&nbsp;R. Loo ,&nbsp;C.B. Mtshali ,&nbsp;I.K. Segola ,&nbsp;N. Spettel ,&nbsp;K. van Stiphout ,&nbsp;A. Vohra ,&nbsp;C. Detavernier ,&nbsp;A. Vantomme","doi":"10.1016/j.actamat.2025.121580","DOIUrl":"10.1016/j.actamat.2025.121580","url":null,"abstract":"<div><div>In the pursuit of high-quality contact materials for (opto)electronic devices, replacing Ni with Pt is explored to offer a path towards more stable (stano)germanide contacts. In this study, we resolve the complex sequence of Pt (stano)germanide phase formation through real-time probing of the elemental redistribution using Rutherford backscattering spectrometry, complemented with X-ray diffraction, and the use of artificial neural networks. The existence of the Pt<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>(Ge(Sn))<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> phase is confirmed, forming simultaneously with PtGe(Sn). Both Pt/Ge and Pt/GeSn systems follow the same phase sequence; however, the Pt/Ge system exhibits superior thermal stability of the monogermanide and the Ge-rich phases throughout an extended temperature range, as well as better morphological stability up to 600 °C, attributed to nucleation-controlled growth of the Ge-rich phases. The metastable incorporation of 7.5% Sn in Ge modifies the thermodynamic and kinetic behavior of Pt stanogermanide formation, as observed by the reduced compositional and morphological stability at elevated temperatures.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121580"},"PeriodicalIF":9.3,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145153872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unconventional solute-matrix bonding at metallic polycrystal grain boundaries and their amorphous counterparts","authors":"Hao Wu ,&nbsp;Xin Li ,&nbsp;Wang Gao,&nbsp;Qing Jiang","doi":"10.1016/j.actamat.2025.121590","DOIUrl":"10.1016/j.actamat.2025.121590","url":null,"abstract":"<div><div>The solute-matrix bonding is crucial to the solute segregation and mechanical properties of metals, but remains elusive for metallic polycrystal grain boundaries (GBs) and their amorphous counterparts. Herein, by unifying the effects of strain and bonding breaking, we identify a physical-based determinant that indicates an unusual Coulombic-like and localized nature of the metallic solute-matrix bonding at metallic polycrystal GBs and their amorphous counterparts. These unique bonding properties originate from the structural disorder with the solute effects as the secondary role. By further combining with the usual coordination number, atomic radius of solutes and matrices, and cohesive energy of matrices, we build an analytic framework to predict the segregation energies of metallic polycrystal GBs across various solutes and matrices, which can deduce previous computational and experimental findings. Our scheme not only uncovers the coupling rule of solutes and matrices at metallic polycrystal GBs and their glass counterparts, but also provides an effective tool for the design of high-performance alloys.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121590"},"PeriodicalIF":9.3,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145153922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}