Acta Materialia最新文献

{"title":"Uncertainty-aware machine learning framework for predicting dislocation plasticity and stress–strain response in metallic alloys, Part I : FCC systems","authors":"Jing Luo ,&nbsp;Yejun Gu ,&nbsp;Yanfei Wang ,&nbsp;Xiaolong Ma ,&nbsp;Jaafar A. El-Awady","doi":"10.1016/j.actamat.2025.121610","DOIUrl":"10.1016/j.actamat.2025.121610","url":null,"abstract":"<div><div>The discovery of alloys with superior mechanical properties is hindered by the inability of existing predictive models to be fast, transferable, and uncertainty aware simultaneously. On the one hand, conventional crystal plasticity methods are computationally expensive and commonly rely on phenomenological laws that require experiment-specific calibration. A classical example is the Kocks–Mecking–Estrin (KME) model for the evolution of dislocation density as a function of strain and grain size, which suffers from poor generalization across even the same material with different microstructural features. On the other hand, deterministic machine learning frameworks, while fast, overlook substantial uncertainties in experimental data. Here, we present a physics-informed, uncertainty-aware framework for face-centered cubic (FCC) alloys that combines dislocation physics with machine learning. A mixture density network, trained on literature stress–strain data for polycrystalline Ni, Cu, Al, and stainless steels, predicts the probability distributions of the dislocation density evolution. These distributions are mapped to stress and upscaled through stochastic homogenization to output confidence bounds that capture experimental scatter. Without recalibration, the framework successfully extends beyond its training data to multicomponent FCC alloys (NiCoCr and NiCoCrMnFe) through physics-based parameter adjustments alone. This approach enables mechanism-aware uncertainty quantification and reliable, high-throughput screening of FCC alloys, serving as a fast and accurate drop-in surrogate for higher-fidelity models.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"302 ","pages":"Article 121610"},"PeriodicalIF":9.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145323091","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":"Assessing the early stages of crystal nucleation and growth in a deeply supercooled glass-forming liquid","authors":"Alberth M.C. Costa ,&nbsp;Alexander S. Abyzov ,&nbsp;Vladimir Fokin ,&nbsp;Marcio L.F. Nascimento ,&nbsp;Edgar D. Zanotto","doi":"10.1016/j.actamat.2025.121617","DOIUrl":"10.1016/j.actamat.2025.121617","url":null,"abstract":"<div><div>For treatments conducted below the glass transition temperature (<em>T_g</em>), the extrapolated size–time dependence of micron-sized crystals often suggests a growth “induction period”, as the data fail to extrapolate back to the origin (time = zero). We refute this notion by presenting, for the first time, experimental evidence of the early stages of barium disilicate (BaSi₂O₃) crystal growth in an isochemical glass. Through electron microscopy measurements of nanometric crystal sizes, we demonstrate that the growth velocity—and, consequently, the derived effective diffusion coefficients that govern both nucleation and growth—are valid from the earliest stages of the transformation. When combined with (a fitted) interfacial energy, this growth-based diffusion coefficient enables an accurate analysis of crystal nucleation data below <em>T_g</em> within the framework of Classical Nucleation Theory, provided that a structural order parameter is introduced to account for structural relaxation. This refined approach (using diffusion coefficients derived from the early growth velocities) successfully describes the crystal nucleation dynamics in a BaSi₂O₃ glass, addressing limitations of previous studies that inferred the diffusion coefficient based on advanced growth stages.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"302 ","pages":"Article 121617"},"PeriodicalIF":9.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145277885","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":"Effects of femtosecond laser texturing on the corrosion and stress corrosion cracking resistances of the 316L austenitic stainless steel additively manufactured by binder jet printing","authors":"Yida Xiong ,&nbsp;Shaoyun Zhou ,&nbsp;Ting Zhao ,&nbsp;Wei Shi ,&nbsp;Asuka Suzuki ,&nbsp;Makoto Kobashi ,&nbsp;Upadrasta Ramamurty","doi":"10.1016/j.actamat.2025.121615","DOIUrl":"10.1016/j.actamat.2025.121615","url":null,"abstract":"<div><div>The impact of femtosecond laser texturing (FLT) on the corrosion and stress corrosion cracking (SCC) behavior of binder jet printed (BJP) 316L stainless steel, both in its as-printed form and after hot isostatic pressing (HIP), is investigated. Hierarchical micro- and nano-surface architectures were produced using FLT through 200, 400, and 800 laser passes, corresponding to low-, medium-, and high-depth textures, respectively. The latter two resulted in superhydrophobic surfaces, while the low-depth texture imparted superhydrophobicity to BJP 316L but only hydrophobicity to BJP+HIP 316L. Compared to the low-depth textures, the medium- and high-depth textures significantly reduced the adhesion of corrosive media. Cyclic potentiodynamic polarization tests showed that FLT enhanced localized corrosion resistance in BJP 316L but diminished it in BJP+HIP 316L. Corrosion rates correlated directly with increasing surface roughness, following the order 200 &lt; 400 &lt; 800 passes. Crucially, medium-depth FLT markedly improved SCC resistance in BJP 316L. Post-FLT, the SCC performance of BJP 316L matched that of their HIP-treated counterparts. These findings demonstrate that FLT is a promising post-processing strategy to bolster both localized corrosion and SCC resistance in additively manufactured 316L stainless steel.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"302 ","pages":"Article 121615"},"PeriodicalIF":9.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145277884","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":"Mapping microstructure to mechanical property by disentangling strengthening mechanism with deep learning","authors":"Weijie Liao ,&nbsp;Xiangyi Xue ,&nbsp;Jinshan Li ,&nbsp;Jiangkun Fan ,&nbsp;Lingyun Song ,&nbsp;Xuequn Shang ,&nbsp;Turab Lookman ,&nbsp;Ruihao Yuan","doi":"10.1016/j.actamat.2025.121608","DOIUrl":"10.1016/j.actamat.2025.121608","url":null,"abstract":"<div><div>The physics encoded in materials microstructures are essential to predict mechanical properties. However, disentangling or representing such information using deep learning remains a long-standing challenge due to the complexity in both microstructures and surrogate models. Here, we present an approach that comprises image augmentation, self-supervised learning and regression to achieve interpretable representation and improved prediction model. We demonstrate the proposed strategy on a small dataset of diverse measured microstructures and yield strengths. The learned representation (latent variables) shows a Hall–Petch like relationship with yield strength, indicating the capture of fine grain strengthening mechanism. As a result, the model accuracy for target property is doubled when applying to test data. Our approach can be generalized to other scenarios to recognize key physics for correlating microstructures to properties where limited data is available.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121608"},"PeriodicalIF":9.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263061","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":"Anomalous SAXS and APT investigation of core–shell precipitation in Al–Mg–Sc–Zr alloys","authors":"I. Amedeo ,&nbsp;N. Kirby ,&nbsp;P. Mota Santiago ,&nbsp;F. De Geuser ,&nbsp;M. Perez ,&nbsp;S. Cazottes ,&nbsp;T. Dorin","doi":"10.1016/j.actamat.2025.121593","DOIUrl":"10.1016/j.actamat.2025.121593","url":null,"abstract":"<div><div>Understanding the compositional evolution of core–shell <span><math><msub><mrow><mi>L1</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> <span><math><msub><mrow><mi>Al</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span>(Sc,Zr) precipitates in aluminium alloys is critical for tailoring their mechanical performance. In this study, we combine atom probe tomography (APT) and anomalous small-angle X-ray scattering (ASAXS) to characterise, for the first time, the in situ chemical evolution of these precipitates during a two-step ageing treatment. APT confirms the sequential formation of a Sc-rich core followed by a Zr-enriched shell, while ASAXS, conducted near the Zr K-edge, enables time-resolved tracking of Zr incorporation during precipitation. Two alloys with and without Mg were compared to investigate the effects of Mg on the precipitation kinetics, morphology of precipitates and strengthening behaviour.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121593"},"PeriodicalIF":9.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247284","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-agnostic deep learning for mechanistic discovery of corrosion-resistant Co-Cr-Fe-Ni MPEAs","authors":"Zhengyu Zhang ,&nbsp;Raja Shekar B Dandu ,&nbsp;Dennis Boakye ,&nbsp;Jun Yeop Lee ,&nbsp;Hugh Shortt ,&nbsp;Xuesong Fan ,&nbsp;Lia Amalia ,&nbsp;Zongyang Lyu ,&nbsp;Jonathan Poplawsky ,&nbsp;Chuang Deng ,&nbsp;Peter K. Liaw ,&nbsp;Wenjun Cai","doi":"10.1016/j.actamat.2025.121619","DOIUrl":"10.1016/j.actamat.2025.121619","url":null,"abstract":"<div><div>In multi-principal element alloys (MPEAs), the vast compositional design space and limited availability of microstructure-resolved corrosion data pose significant challenges to the predictive design of corrosion-resistant compositions. Traditional approaches rely heavily on trial-and-error experimentation and detailed microstructural characterization, which are time-consuming and resource-intensive. In this work, we develop a microstructure-agnostic deep learning framework that predicts the corrosion resistance of Co-Cr-Fe-Ni MPEAs directly from composition-based descriptors. By integrating physics-informed features, active learning, and uncertainty quantification, the model captures key physicochemical trends without requiring explicit structural input. The framework rapidly identifies non-equiatomic compositions with superior corrosion resistance, validated experimentally to outperform 304 L stainless steel under both acidic and chloride-rich conditions. Fundamental insights into corrosion mechanisms were obtained by linking model-predicted corrosion trends with electronic structure properties from density functional theory (DFT). The most corrosion-resistant compositions—e.g., Fe34Cr34 and Co34Cr34—exhibit high electron work functions and oxygen binding energies, indicative of strong passivation tendencies. Atom probe tomography (APT) of corroded surfaces confirms that these alloys form thinner (∼9 nm) and more protective passive films compared to conventional Cr-rich MPEAs (∼14 nm). Feature importance analysis within the machine learning model aligns with DFT-calculated elemental contributions to surface energetics, revealing a consistent ranking of Cr &gt; Fe &gt; Co &gt; Ni in promoting passivation.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121619"},"PeriodicalIF":9.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247471","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":"Trapping of irradiation-induced defects in the vicinity of disclinated non-equilibrium grain boundaries in tungsten","authors":"Yingchong Xu ,&nbsp;Hongxian Xie ,&nbsp;Guang-Hong Lu","doi":"10.1016/j.actamat.2025.121621","DOIUrl":"10.1016/j.actamat.2025.121621","url":null,"abstract":"<div><div>Disclinated non-equilibrium grain boundaries (GBs) exist extensively in metals fabricated through severe plastic deformation; however, their effect on the behavior of radiation-induced defects is rarely studied and remains unclear. In the present work, we employed molecular dynamics simulations to investigate the behavior of interstitial/vacancy type defects in the vicinity of disclinated non-equilibrium GBs in tungsten. The simulation results reveal that disclinated non-equilibrium GBs have a strong attraction effect on the defects, and therefore induce these defects to migrate towards them. Sometimes the defects can be trapped at certain sites around the GBs and sway here, and occasionally they can escape from the trapping sites with the aid of thermal activation or rotation, thus continuing to migrate toward the GBs. The simulation results were further discussed systematically in terms of stress and energy. This work provides us a new insight into the effect of GBs on the behavior of radiation-induced defects.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121621"},"PeriodicalIF":9.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247279","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":"Revealing the activation energies for H desorption from spherical semi-coherent and incoherent V4C3 precipitates in martensitic medium-Mn steel","authors":"Jin-Young Lee ,&nbsp;Minjeong Kim ,&nbsp;Hyun-Bin Jeong ,&nbsp;Won Hui Jo ,&nbsp;Jae Bok Seol ,&nbsp;Changhun Kim ,&nbsp;Donghwa Lee ,&nbsp;Young-Kook Lee","doi":"10.1016/j.actamat.2025.121618","DOIUrl":"10.1016/j.actamat.2025.121618","url":null,"abstract":"<div><div>We investigated H desorption activation energies (E_H) associated with semi-coherent and incoherent V carbides in martensitic medium-Mn steels, as well as the effect of these precipitates on hydrogen embrittlement (HE) resistance. The V-added specimens contained numerous spherical V₄C₃ precipitates with an average C/V ratio of 0.6. These precipitates exhibited size-dependent interface characteristics: fine precipitates smaller than 30 nm formed semi-coherent interfaces with a misfit strain of 0.07, following the Baker-Nutting orientation relationship, whereas larger precipitates exceeding 30 nm exhibited incoherent interfaces. Thermal desorption analysis (TDA) combined with <em>ab initio</em> simulations identified four distinct H desorption peaks. Peak 1 (75 °C) was associated with coherent V₄C₃ interfaces and other reversible trap sites. Peak 2 (100 °C, E_H = 46.4 kJ/mol) was attributed to H trapped in elastic fields surrounding semi-coherent V₄C₃ interfaces, while Peak 3 (520 °C, E_H = 67.7 kJ/mol) originated from elastic fields around incoherent V₄C₃ interfaces. Peak 4 (631 °C, E_H = 124.3 kJ/mol) corresponds to C vacancies within V₄C₃ precipitates. Using Oriani’s equilibrium theory applied to a spherical precipitate model considering precipitate volume fraction and H binding energy, the calculated H trapping fraction in incoherent precipitates was approximately twice that in semi-coherent precipitates. This trend is consistent with the TDA results, where the H content associated with Peak 3 was about twice that of Peak 2. The V-added specimens exhibited ductile fracture, whereas the V-free specimen showed brittle fracture, indicating that V₄C₃ precipitates act as effective H trapping sites and enhance HE resistance in martensitic steel.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"301 ","pages":"Article 121618"},"PeriodicalIF":9.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247282","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":"Spinodal decomposition and discontinuous precipitation in a low‑solvus Au‑Pt‑Pd alloy: an in situ X‑ray diffraction study","authors":"J.M. Hogg ,&nbsp;M.E. Pek ,&nbsp;J. Vollhüter ,&nbsp;H.C. Cole ,&nbsp;G.J. Wise ,&nbsp;N.G. Jones ,&nbsp;C. Dejoie ,&nbsp;S. Neumeier ,&nbsp;D.M. Collins ,&nbsp;H.J. Stone","doi":"10.1016/j.actamat.2025.121620","DOIUrl":"10.1016/j.actamat.2025.121620","url":null,"abstract":"<div><div>Spinodal decomposition and discontinuous precipitation are critical phase transformations that influence the mechanical properties of Au‑Pt‑based alloys. In this study, the microstructural evolution of a developmental Au-Pt-Pd alloy during ageing has been characterised <em>in situ</em> using high-resolution synchrotron X-ray diffraction. This alloy was designed to have a low solvus temperature, while retaining significant age‑hardenability. For the ageing temperatures studied (560 °C, 653 °C, and 741 °C), sideband peaks developed at the leading and trailing edges of the fundamental Bragg reflections, which are characteristic of a modulated structure formed by spinodal decomposition. With further ageing, the sidebands and parent Bragg reflections were progressively replaced by peaks from two face-centred cubic phases with different lattice parameters. Examination of the aged microstructure by electron microscopy revealed that these phases formed co‑operatively at grain boundaries by discontinuous precipitation and consumed the pre-existing modulated structure. The temporal evolution of the diffraction data indicated that the modulated structure underwent power‑law coarsening while the kinetics of discontinuous precipitation were well described by the Avrami model for nucleation and growth. Additionally, anisotropic and asymmetric broadening of diffraction peaks observed in the as‑quenched condition was attributed to coherency strains arising from elemental clustering, as detected by atom probe tomography. These findings demonstrate the utility of high-resolution synchrotron X-ray diffraction for gaining previously inaccessible insights into the precipitation phenomena that relate composition, microstructure, and crystallography in phase-separating systems.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"302 ","pages":"Article 121620"},"PeriodicalIF":9.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247278","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":"Suppressing Metastable Phase in Si Alloy Anodes via Controlled Grain Design","authors":"Orynbassar Mukhan, Hyang-Yeon Kim, Sung Soo Kim","doi":"10.1016/j.actamat.2025.121616","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.121616","url":null,"abstract":"Due to the enormous volume variation and rapid structure degradation of high-capacity microscale silicon (Si) anode particles upon cycling, it is preferable to utilize the class of particles with nano-sized Si grains in the robust matrixes (e.g., carbon, alloy). However, it is still crucial to control nano-Si grains to prevent the detrimental effect from the reaction metastable <em>c</em>-Li_3.75Si phase generated during the full lithiation of larger Si nanograins. Herein, we present a scalable grain-controlled (∼60 nm) Si alloy anode synthesized by equilibrium path, namely, recrystallization of the amorphous alloy at a specific temperature synthesized via melt-spinning technique. The optimized nanograins played a vital role in controlling the reaction phases by mitigating the metastable <em>c</em>-Li_3.75Si phase. Furthermore, fine-grained porous structure is obtained by acidic etching. The porous nature not only acts as a criterion to improve the kinetic parameters but acidic etching also increases capacity by removing inactive intermetallic phases, thereby enriching the active Si content. Consequently, the fine-grained porous Si alloy anode provides a stable cycling performance (reaching ∼99.9% Coulombic efficiency over 100 cycles). In addition, differential capacity (d<em>Q</em>/d<em>V</em>) vs. voltage profiles were served as a quantitative indicator of capacity fading upon cycling for the <em>c</em>-Li_3.75Si reaction phase. This research provides important insights into the rational design of Si alloy anodes based on grain regulation and broadens research strategies for other Si-based anode materials.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"70 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247283","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}