Scripta MaterialiaPub Date : 2025-09-09DOI: 10.1016/j.scriptamat.2025.116969
Nutth Tuchinda , Changle Li , Christopher A. Schuh
{"title":"The augmented potential method: Multiscale modeling toward a spectral defect genome","authors":"Nutth Tuchinda , Changle Li , Christopher A. Schuh","doi":"10.1016/j.scriptamat.2025.116969","DOIUrl":"10.1016/j.scriptamat.2025.116969","url":null,"abstract":"<div><div>Modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach called the <em>augmented potential method</em> that connects the chemical flexibility and high accuracy of a universal machine learning potential at the site of the defect, with the computational speed of an efficient potential implemented away from the defect site. The method allows us to rapidly compute distributions of grain boundary segregation energy for 1036 binary alloy pairs (including Ag, Al, Au, Cr, Cu, Fe, Mo, Nb, Ni, Pd, Pt, Ta, V and W solvent), creating a database ∼5x larger than previously published spectral compilations, and yet has improved accuracy. The approach can also address problems such as the solute-solute interactions in polycrystals that require significant computational efforts, paving a pathway toward a complete defect genome in crystalline materials.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116969"},"PeriodicalIF":5.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020478","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 : 2025-09-09DOI: 10.1016/j.scriptamat.2025.116963
Shen J. Dillon
{"title":"A case for non-steady-state grain growth kinetics","authors":"Shen J. Dillon","doi":"10.1016/j.scriptamat.2025.116963","DOIUrl":"10.1016/j.scriptamat.2025.116963","url":null,"abstract":"<div><div>Grain growth is typically analyzed in context of steady-state kinetic models, even though ‘jerky’ non-steady-state response is commonly observed. This work derives general equations describing non-steady-state grain growth kinetics, which are validated against two-dimensional phase field simulations with pinning processes active. These equations when coarse-grained capture commonly observed grain growth phenomena by producing power law kinetics like steady-state models. The steady-state and non-steady-state models, however, make qualitatively different predictions and interpretations of grain growth response. The discussion highlights how non-steady-state models may be useful for interpreting the stochastic nature of grain growth, apparent activation energies measured from abnormal grain growth, and phenomena related to grain growth stagnation.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116963"},"PeriodicalIF":5.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020477","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 : 2025-09-08DOI: 10.1016/j.scriptamat.2025.116982
N. Yurchenko , V. Mirontsov , E. Mishunina , E. Kochura , N. Stepanov
{"title":"A novel refractory complex concentrated alloy with ultra-high strength at 1200°C","authors":"N. Yurchenko , V. Mirontsov , E. Mishunina , E. Kochura , N. Stepanov","doi":"10.1016/j.scriptamat.2025.116982","DOIUrl":"10.1016/j.scriptamat.2025.116982","url":null,"abstract":"<div><div>Herein, we introduced a novel equiatomic MoNbTaTiSi refractory complex concentrated alloy (RCCA) with unprecedented ultra-high-temperature capabilities. Owing to its hypoeutectic structure, consisting of dominating tetragonal β-Me<sub>5</sub>Si<sub>3</sub> and minor hexagonal γ-Me<sub>5</sub>Si<sub>3</sub> phases, each holding specific orientation relationships with a proeutectic bcc phase, the alloy showed excellent softening resistance up to 0.74T<sub>m</sub> with a record-high specific yield strength of 135 MPa*cm<sup>3</sup>/g at 1200 °C, exceeding all known RCCAs. Though having moderate fracture toughness at room temperature (K<sub>Q</sub> ≈ 7 MPa*m<sup>1/2</sup>), the alloy also demonstrated superior tolerance to prolonged thermal impact and low 1 h-mass gain at 1200 °C, which ranked it among the most oxidation-resistant RCCAs. The results of this study offer guidelines for achieving unparalleled performance in RCCAs, targeting for applications at extreme temperatures.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116982"},"PeriodicalIF":5.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011093","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 : 2025-09-08DOI: 10.1016/j.scriptamat.2025.116983
R. Charvet , M.R. Ardigo-Besnard , A. Besnard , F. Baras , S. Le Gallet , Y. Pinot , F. Herbst , F. Bernard
{"title":"Thermodynamic modeling and experimental study of protective barriers against carbon diffusion during spark plasma sintering process","authors":"R. Charvet , M.R. Ardigo-Besnard , A. Besnard , F. Baras , S. Le Gallet , Y. Pinot , F. Herbst , F. Bernard","doi":"10.1016/j.scriptamat.2025.116983","DOIUrl":"10.1016/j.scriptamat.2025.116983","url":null,"abstract":"<div><div>During spark plasma sintering (SPS), the contact between the graphite tooling and the powder results in carbon diffusion. Graphite foils coated with a physical vapor deposition (PVD) film represent a promising solution to overcome this issue. In the present work, simulation and experiments were combined to understand the barrier effectiveness against carbon diffusion of a titanium PVD film deposited on graphite foils used during SPS of an iron powder. In non-equilibrium processes, simulation alone is insufficient to describe the multiple diffusion scenarios. On the other hand, experimental measurements are not always relevant. The approach adopted in this work enabled the prediction of the potential phases that form as a function of diffusion depth. Several scenarios were proposed, helping to explain the influence of the film thickness. This methodology, applied to the C-Ti-Fe system, can be extended to other film-substrate couples, reducing the number of tests and the associated costs.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116983"},"PeriodicalIF":5.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020476","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 : 2025-09-06DOI: 10.1016/j.scriptamat.2025.116970
Ya Li , Robert Kahlenberg , Philipp Retzl , Yao V. Shan , Yong Du , Ernst Kozeschnik
{"title":"Impact of atomic couples and pairs on quenched-in vacancies in Al-Mg-Si-Cu alloys","authors":"Ya Li , Robert Kahlenberg , Philipp Retzl , Yao V. Shan , Yong Du , Ernst Kozeschnik","doi":"10.1016/j.scriptamat.2025.116970","DOIUrl":"10.1016/j.scriptamat.2025.116970","url":null,"abstract":"<div><div>After solutionizing and quenching of Al-Mg-Si-Cu alloys at cooling rates differing by a factor of about 200, the quenched-in vacancy concentration difference as measured by positron annihilation lifetime spectrometry is only about 30 times. This contradicts the expected ∼200 times difference predicted by the recently developed <em>FSAK</em> model for vacancy generation and annihilation at dislocation jogs and grain boundaries. To address this discrepancy, we investigate the influence of atomic couples and pairs (C&Ps) on the quenched-in vacancy concentration. A combined theoretical framework incorporating C&Ps formation kinetics and vacancy trapping is developed and applied to an Al-Mg-Si-Cu alloy. The results indicate that Si-Si pairs in Al-Mg-Si-Cu alloys act as primary vacancy traps during quenching, capturing significantly more vacancies than isolated solutes. The simulations satisfactorily explain the experimentally measured ∼30 times difference in quenched-in vacancy concentration compared to the much larger difference predicted in the absence of vacancy trapping on C&Ps.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116970"},"PeriodicalIF":5.6,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145005166","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 : 2025-09-05DOI: 10.1016/j.scriptamat.2025.116973
Linhai Liu , Che Liu , Jin Zheng , Zhao Cheng , Lei Lu
{"title":"Unit-level hardening-driven strengthening in gradient nanotwinned Cu","authors":"Linhai Liu , Che Liu , Jin Zheng , Zhao Cheng , Lei Lu","doi":"10.1016/j.scriptamat.2025.116973","DOIUrl":"10.1016/j.scriptamat.2025.116973","url":null,"abstract":"<div><div>Gradient nanotwinned (GNT) structures are a representative class of heterogeneous architectures that enhance the strength of metallic materials by introducing structural gradients. In this study, we show that both extra strengthening and work hardening in GNT Cu can be further improved by increasing the work hardening capacity of individual units, even with a constant structural gradient. Higher unit-level work hardening suppresses strain localization, facilitates more uniform gradient plastic deformation, and promotes the additional storage of geometrically necessary dislocations (GNDs) in formation of bundles of concentrated dislocations. These GNDs contribute significantly to the enhanced strengthening and hardening behavior of GNT Cu.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116973"},"PeriodicalIF":5.6,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144997468","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 : 2025-09-04DOI: 10.1016/j.scriptamat.2025.116954
Saikumar R. Yeratapally , Diwakar Naragani , Paul Shade , Armand Beaudoin , George Weber , Matthew Kasemer , Edward H. Glaessgen
{"title":"Leveraging high-energy X-Ray diffraction microscopy and crystal plasticity simulations to study grain scale stress redistribution within a Ti-7Al sample subjected to creep","authors":"Saikumar R. Yeratapally , Diwakar Naragani , Paul Shade , Armand Beaudoin , George Weber , Matthew Kasemer , Edward H. Glaessgen","doi":"10.1016/j.scriptamat.2025.116954","DOIUrl":"10.1016/j.scriptamat.2025.116954","url":null,"abstract":"<div><div>A series of far-field high-energy X-Ray diffraction microscopy (ff-HEDM) measurements gathered at discrete temporal points from the illuminated gage section of a Ti-7Al coupon subjected to creep revealed significant stress relaxation in soft grains neighboring a hard grain. A crystal plasticity finite element (CPFE) framework was used to perform a creep simulation on the tessellated volume of the gage section of the coupon based on the grain centroid data obtained from ff-HEDM. For a contiguous hard and soft grain pair, a correlation was found between grain-average stress relaxation (measured from experiments) and total accumulated slip (estimated from CPFE simulations). However, the magnitude of stress relaxation from CPFE simulation was significantly underpredicted due to the inherent homogeneous nature of the crystal plasticity framework which cannot resolve the mechanisms underpinning events (e.g., intermittent motion of dislocations, slip band formation, precipitate shearing, etc.) leading to stress relaxation in grains.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116954"},"PeriodicalIF":5.6,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144997467","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 : 2025-09-04DOI: 10.1016/j.scriptamat.2025.116972
Shipeng Shu , Yinbin Miao , Bei Ye , Peter Mouche , Kun Mo , Laura Jamison , Abdellatif M. Yacout , Daniele Salvato , William Hanson , Adam Robinson , Rifat Mahmud , L. Amulya Nimmagadda , Sanjiv Sinha
{"title":"Thermal conductivity measurement of U-Mo and U-Mo/Al interaction layers generated from in-pile irradiation using the suspended-bridge method","authors":"Shipeng Shu , Yinbin Miao , Bei Ye , Peter Mouche , Kun Mo , Laura Jamison , Abdellatif M. Yacout , Daniele Salvato , William Hanson , Adam Robinson , Rifat Mahmud , L. Amulya Nimmagadda , Sanjiv Sinha","doi":"10.1016/j.scriptamat.2025.116972","DOIUrl":"10.1016/j.scriptamat.2025.116972","url":null,"abstract":"<div><div>This study presents the first measurements of the individual thermal conductivities of U-7 wt.%Mo fuel particles and U-Mo/Al interaction layers (ILs) from in-pile-irradiated dispersion fuel plates using the suspended-bridge method. Nanorods of U-7 wt.%Mo fuel and U-Mo/Al ILs were extracted by focused ion beam (FIB), and their microstructures were characterized with transmission electron microscopy (TEM). TEM revealed finely distributed nanobubbles in the U-7 wt.%Mo matrix, along with an amorphous structure in the ILs. The thermal conductivity of in-pile-irradiated U-7 wt.%Mo was approximately 30 % lower than that of the unirradiated material, ranging from 6.7 W/m·K at 300 K to 8.5 W/m·K at 380 K. The ILs exhibited even lower thermal conductivity, from 2.1 W/m·K at 300 K to 2.7 W/m·K at 380 K. These reductions, attributed to nanobubbles, fission products, and irradiation-induced point defects, were analyzed through a combination of microstructural characterization and literature-based transport models, which successfully reproduced the observed degradation trends.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"271 ","pages":"Article 116972"},"PeriodicalIF":5.6,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989829","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 : 2025-09-02DOI: 10.1016/j.scriptamat.2025.116967
Yao Wang , Jinrui Zhang , Runhao Zhang , Senmao Liang , Junlei Yin , Weijia Gong
{"title":"Hydride stacking structure and phase transformation of hydride dissolution induced by thermal transient in zirconium alloys","authors":"Yao Wang , Jinrui Zhang , Runhao Zhang , Senmao Liang , Junlei Yin , Weijia Gong","doi":"10.1016/j.scriptamat.2025.116967","DOIUrl":"10.1016/j.scriptamat.2025.116967","url":null,"abstract":"<div><div>Zirconium hydrides that significantly degrade mechanical properties of nuclear fuel claddings are commonly expected to consist of individual nano-hydride platelets. However, their internal microstructure and the associated platelet stacking remain ambiguous. This work reports a backbone structure characteristic of δ-hydrides identified during their partial dissolution induced by the thermal transient of electrical discharge machining. The backbone structure is characterized as acicular hydrides with discrete separating distances, between which the nano α-Zr subgrains in the original hydride domain present a distinct crystallographic orientation with that of the α-parent grain, indicating the δ→α transformation process of hydride dissolution. The subgrain orientation variation can be attributed to the phase transformation accomplished on the inconsistent δ-{111} planes with hydride precipitation. The presented results are expected to provide solid experimental evidences for hydride stacking structure and new insights into hydride dissolution/precipitation behavior in zirconium alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"270 ","pages":"Article 116967"},"PeriodicalIF":5.6,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144925851","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 : 2025-09-01DOI: 10.1016/j.scriptamat.2025.116968
A.A. Gismatulin , V.A. Gritsenko
{"title":"Exponentially strong leakage current increase in the proton-irradiated silicon nitride","authors":"A.A. Gismatulin , V.A. Gritsenko","doi":"10.1016/j.scriptamat.2025.116968","DOIUrl":"10.1016/j.scriptamat.2025.116968","url":null,"abstract":"<div><div>The charge transport in a strong electric field in proton-irradiated amorphous silicon nitride films with different irradiation doses is studied experimentally and theoretically. The leakage current increases with the increasing irradiation dose. The Frenkel model and the model of overlapping Coulomb potentials do not explain the charge transport mechanism. The charge transport mechanism in the initial Si<sub>3</sub>N<sub>4</sub> film is explained by the Makram-Ebeid and Lannoo multiphonon isolated trap ionization model. The increase in the leakage current during irradiation is quantitatively described by the phonon-assisted tunneling of electrons between neighboring traps. Such a model explains the exponentially strong leakage current scatter in non-stoichiometric SiN<em><sub>x</sub></em> films.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"270 ","pages":"Article 116968"},"PeriodicalIF":5.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144921742","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}