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Initial γ' phase formation mechanism in a GH4099 precipitation strengthened nickel-based superalloy GH4099析出强化镍基高温合金γ′相形成机制
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-16 DOI: 10.1016/j.scriptamat.2025.116702
Zhenhua Nie , Qianying Guo , Jun Chai , Zitao Chen , Jianwei Li , Haokai Dong , Ran Ding , Chenxi Liu , Zongqing Ma , Xuezeng Tian , Hao Chen , Yongchang Liu
{"title":"Initial γ' phase formation mechanism in a GH4099 precipitation strengthened nickel-based superalloy","authors":"Zhenhua Nie ,&nbsp;Qianying Guo ,&nbsp;Jun Chai ,&nbsp;Zitao Chen ,&nbsp;Jianwei Li ,&nbsp;Haokai Dong ,&nbsp;Ran Ding ,&nbsp;Chenxi Liu ,&nbsp;Zongqing Ma ,&nbsp;Xuezeng Tian ,&nbsp;Hao Chen ,&nbsp;Yongchang Liu","doi":"10.1016/j.scriptamat.2025.116702","DOIUrl":"10.1016/j.scriptamat.2025.116702","url":null,"abstract":"<div><div>The strengthening phases in Ni-based superalloys are the key structures for providing excellent high-temperature mechanical properties, and a current lack of understanding of the very initial step-to-step formation mechanisms for these phases hinders their applications in advanced manufacturing. Here we report the initial formation mechanism of the γ' phase in the GH4099 Ni-based superalloy, which differs from the reported classical and non-classical nucleation theories. Based on the experimental observations, preferable bondings between γ' elements will induce the Al-Al and Ti-Ti clustering, acting as the starting mechanism in the chemical homogeneous superalloy. This spinodal-like chemical modulation causes the uphill diffusion of the γ' elements into the clusters and reduces the energy barrier of the chemical ordering of the γ' phase in them. This transitional initial formation mechanism of the strengthening phase in this alloy will provide a foundamental theory to design the novel superalloys for advanced manufacturing and processing.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"264 ","pages":"Article 116702"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833455","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}
引用次数: 0
Improving hydrogen embrittlement resistance in high-strength martensitic steels via thermomechanical processing 通过热处理提高高强度马氏体钢的抗氢脆性能
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-16 DOI: 10.1016/j.scriptamat.2025.116711
Xiaodong Lan, Kazuho Okada, Rintaro Ueji, Akinobu Shibata
{"title":"Improving hydrogen embrittlement resistance in high-strength martensitic steels via thermomechanical processing","authors":"Xiaodong Lan,&nbsp;Kazuho Okada,&nbsp;Rintaro Ueji,&nbsp;Akinobu Shibata","doi":"10.1016/j.scriptamat.2025.116711","DOIUrl":"10.1016/j.scriptamat.2025.116711","url":null,"abstract":"<div><div>This study proposes a novel approach for architecting dual-phase heterostructure to enhance hydrogen embrittlement resistance in high-strength martensitic steels while maintaining a tensile strength above 1200 MPa. Through thermomechanical processing, a unique dual-phase structure was achieved, characterized by a refined martensitic substructure and dynamically transformed ferrite grains along the prior austenite grain boundaries (PAGBs). Lowering the deformation temperature increased the ferrite volume fraction and the coverage of PAGBs by fine ferrite grains, which consequently reduced the area fraction of hydrogen-related intergranular fracture. Notably, 60 % compression at 700 °C completely suppressed hydrogen-related intergranular fracture, demonstrating an exceptional combination of strength and ductility even in hydrogen-charged state. The coverage of PAGBs by dynamically transformed ferrite was a critical factor in enhancing the hydrogen embrittlement resistance, with higher coverage correlating with improved hydrogen embrittlement resistance. These findings provide valuable microstructure design concepts for high-strength martensitic steels with superior hydrogen embrittlement resistance.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"264 ","pages":"Article 116711"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838067","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}
引用次数: 0
Superior hydrogen permeation resistance in ultrathin oxide nanofilm via crystalline/amorphous interface design 通过晶/非晶界面设计的超薄氧化纳米膜具有优异的氢渗透性能
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-16 DOI: 10.1016/j.scriptamat.2025.116703
Heping Li , Zhongyang Zheng , Liyu Zheng , Youwei Yan , Xinyun Wang
{"title":"Superior hydrogen permeation resistance in ultrathin oxide nanofilm via crystalline/amorphous interface design","authors":"Heping Li ,&nbsp;Zhongyang Zheng ,&nbsp;Liyu Zheng ,&nbsp;Youwei Yan ,&nbsp;Xinyun Wang","doi":"10.1016/j.scriptamat.2025.116703","DOIUrl":"10.1016/j.scriptamat.2025.116703","url":null,"abstract":"<div><div>Hydrogen embrittlement in metals is driving the development of novel ceramic coatings resistant to hydrogen permeation. In this study, for the first time, the crystalline/amorphous interface of oxides was found to greatly enhance their hydrogen permeation resistance. With thickness of only 80 nm, the ultrathin oxide nanofilm consisting of amorphous Al<sub>2</sub>O<sub>3</sub> and crystalline Cr<sub>2</sub>O<sub>3</sub> exhibited an exceptionally low hydrogen permeability of 2.1 × 10<sup>–16</sup> mol s<sup>−1</sup> m<sup>−1</sup> Pa<sup>−0.5</sup>, 3834 times lower than that of the steel. The hydrogen permeation resistance was remarkably improved by 798 % and 2030 % as compared to the sole Cr<sub>2</sub>O<sub>3</sub> and Al<sub>2</sub>O<sub>3</sub> nanofilm, respectively. Hydrogen isotope distribution analyses further verified the remarkable effect of the crystalline/amorphous interface for retarding hydrogen diffusion. These findings provide valuable insights into the impact of interface on the hydrogen barrier efficiency and open a door for developing highly efficient ceramic coatings for hydrogen utilization.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"264 ","pages":"Article 116703"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838066","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}
引用次数: 0
Grain boundary segregation spectra from a generalized machine-learning potential 基于广义机器学习势的晶界偏析谱
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-16 DOI: 10.1016/j.scriptamat.2025.116682
Nutth Tuchinda , Christopher A. Schuh
{"title":"Grain boundary segregation spectra from a generalized machine-learning potential","authors":"Nutth Tuchinda ,&nbsp;Christopher A. Schuh","doi":"10.1016/j.scriptamat.2025.116682","DOIUrl":"10.1016/j.scriptamat.2025.116682","url":null,"abstract":"<div><div>Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess vibrational entropy of segregation that are computationally intensive. Here, we apply a generalized machine learning potential for 16 elements, including Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W and Zr, to provide a self-consistent spectral database for all of these energetic components in 240 binary alloy polycrystals. The segregation spectra are validated against prior quantum-accurate simulations and show improved predictive ability with some existing atom probe tomography experimental data.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"264 ","pages":"Article 116682"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838068","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}
引用次数: 0
Atomic insights into the distinctions between {101¯1} twin boundaries and [112¯0]/60° boundaries in additively manufactured Ti-6Al-4V 增材制造Ti-6Al-4V中{101¯1}孪晶界与[112¯0]/60°晶界区别的原子观察
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-12 DOI: 10.1016/j.scriptamat.2025.116679
Suyun He, Zonglin Li, Kaisheng Ming, Kai Yao, Ziyang Sun, Shijian Zheng
{"title":"Atomic insights into the distinctions between {101¯1} twin boundaries and [112¯0]/60° boundaries in additively manufactured Ti-6Al-4V","authors":"Suyun He,&nbsp;Zonglin Li,&nbsp;Kaisheng Ming,&nbsp;Kai Yao,&nbsp;Ziyang Sun,&nbsp;Shijian Zheng","doi":"10.1016/j.scriptamat.2025.116679","DOIUrl":"10.1016/j.scriptamat.2025.116679","url":null,"abstract":"<div><div>Subtle variations in interface structures significantly influence materials’ mechanical performance. In additively manufactured Ti-6Al-4V alloy, two dominant interfaces, i.e., Type 2 [11<span><math><mover><mn>2</mn><mo>¯</mo></mover></math></span>0]/60° grain boundaries (GBs) and {10<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span>1}&lt;10<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mover><mn>2</mn><mo>¯</mo></mover></mrow></math></span>&gt; ([11<span><math><mover><mn>2</mn><mo>¯</mo></mover></math></span>0]/57.2°) twin boundaries (TBs), share the same rotation axis with a slight ∼2.8° misorientation discrepancy. However, their precise atomic structural disparities remain unclear, hampering comprehension of their mechanical response and microstructure optimization. This study conducts an atomic-scale investigation on these two interfaces in additively manufactured Ti-6Al-4V alloy, revealing that {10<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span>1} TBs mainly consist of coherent TBs adorned with dispersed glissile twinning dislocations. In contrast, Type 2 [11<span><math><mover><mn>2</mn><mo>¯</mo></mover></math></span>0]/60° GBs exhibit serrated features with periodic arrays of immobile disconnections containing misfit dislocations. These misfit dislocations, comprising 〈<strong>a<sub>60</sub></strong>〉 dislocations, help accommodate the ∼2.8° inclination between {10<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span>1} planes of adjacent α (or α′) variants that form Type 2 [11<span><math><mover><mn>2</mn><mo>¯</mo></mover></math></span>0]/60° GBs. These findings offer atomic-scale insights into the structural design of additively manufactured dual-phase titanium alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"263 ","pages":"Article 116679"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820473","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}
引用次数: 0
Effect of β-stabilizer niobium on diffusional properties of the BCC β-Ti(Al) phase using a pseudo-binary diffusion couple technique 伪二元扩散偶联技术研究β-稳定剂铌对BCC β-Ti(Al)相扩散性能的影响
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-12 DOI: 10.1016/j.scriptamat.2025.116695
Shivansh Mehrotra , Nikhil Singh , Dibyajyoti Ghosh , Sangeeta Santra
{"title":"Effect of β-stabilizer niobium on diffusional properties of the BCC β-Ti(Al) phase using a pseudo-binary diffusion couple technique","authors":"Shivansh Mehrotra ,&nbsp;Nikhil Singh ,&nbsp;Dibyajyoti Ghosh ,&nbsp;Sangeeta Santra","doi":"10.1016/j.scriptamat.2025.116695","DOIUrl":"10.1016/j.scriptamat.2025.116695","url":null,"abstract":"<div><div>The study examines the influence of Nb on diffusional properties of the body-centered cubic (BCC) solid solution phase, β-Ti(Al) by determining the interdiffusion and intrinsic diffusion coefficients using a pseudo-binary diffusion couple method. The interdiffusion coefficients are higher for the ternary β-Ti(Al, Nb) system than those of the Nb-free binary β-Ti(Al) system at all the temperatures studied and for any fixed Al content in β. An increase in <span><math><mover><mi>D</mi><mo>˜</mo></mover></math></span> for the ternary case has been attributed to an increase in the thermodynamic factor in β with the addition of Nb and a decrease in the activation energy for the interdiffusion (<em>Q</em>). <em>Q</em> decreases because of reduction in the vacancy formation energy determined using DFT analysis and lowering of migration energy in the presence of Nb. The Kirkendall marker experiment demonstrated a higher intrinsic diffusion coefficient for Ti than Al, which had been explained considering the Lazarus’ valence model for diffusion.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"263 ","pages":"Article 116695"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820472","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}
引用次数: 0
Atomistic modeling of long-range ordering in FCC Ni-Cr-Fe alloys FCC Ni-Cr-Fe合金长程有序的原子模型
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-12 DOI: 10.1016/j.scriptamat.2025.116688
Liangzhao Huang , Thomas Schuler , Daniel Brimbal , Frédéric Soisson
{"title":"Atomistic modeling of long-range ordering in FCC Ni-Cr-Fe alloys","authors":"Liangzhao Huang ,&nbsp;Thomas Schuler ,&nbsp;Daniel Brimbal ,&nbsp;Frédéric Soisson","doi":"10.1016/j.scriptamat.2025.116688","DOIUrl":"10.1016/j.scriptamat.2025.116688","url":null,"abstract":"<div><div>This study examines the thermodynamics and kinetics of the face-centered cubic Ni-Cr-Fe system, focusing on the order-disorder phase transformation in Ni<span><math><msub><mrow></mrow><mrow><mn>0.67</mn><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></msub></math></span>Cr<span><math><msub><mrow></mrow><mrow><mn>0.33</mn><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></msub></math></span>Fe<sub><em>x</em></sub> (<span><math><mi>x</mi><mo>=</mo><mn>0</mn></math></span> <!-->–<!--> <!-->0.1) alloys. A pair interaction model (PIM) is developed, with a significant portion based on density functional theory (DFT) calculations and CALPHAD models for binary Ni-Cr and Ni-Fe alloys and further adjusted using experimental order-disorder transformation temperatures and diffusion data. Monte Carlo simulations using this PIM yield detailed phase diagrams and kinetic insights into the ordering process. The simulations reveal that adding up to 10<!--> <!-->at.%<!--> <!-->Fe extends the incubation time by slowing down the atomic diffusion, while slight deviations in Ni-Cr ratio have minimal impact on the ordering kinetics. Although additional experimental data would be required—especially at low temperature and high Fe content—for further validation of the model, our results match reasonably well with the available experimental data on ordering incubation times, capturing the alloy's key characteristics.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"263 ","pages":"Article 116688"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820475","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}
引用次数: 0
High-throughput screening of process parameters and composition in laser additive manufacturing via in-situ X-ray imaging 基于原位x射线成像的激光增材制造工艺参数和成分的高通量筛选
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-12 DOI: 10.1016/j.scriptamat.2025.116681
Xiaolin Zhang , Zijue Tang , Qianglong Wei , An Wang , Maosong Wang , Hua Sun , Yi Wu , Cunjuan Xia , Ma Qian , Haowei Wang , Hongze Wang
{"title":"High-throughput screening of process parameters and composition in laser additive manufacturing via in-situ X-ray imaging","authors":"Xiaolin Zhang ,&nbsp;Zijue Tang ,&nbsp;Qianglong Wei ,&nbsp;An Wang ,&nbsp;Maosong Wang ,&nbsp;Hua Sun ,&nbsp;Yi Wu ,&nbsp;Cunjuan Xia ,&nbsp;Ma Qian ,&nbsp;Haowei Wang ,&nbsp;Hongze Wang","doi":"10.1016/j.scriptamat.2025.116681","DOIUrl":"10.1016/j.scriptamat.2025.116681","url":null,"abstract":"<div><div>Additive manufacturing (AM) of dissimilar metals enables localized weight reduction, enhanced properties, and distinct performance requirements in components, leveraging the diverse physical properties of materials. However, elemental segregation and defects adversely impact properties. This study used in-situ X-ray imaging to monitor melt flow during laser-based AM of AlSi7Mg/CuCrZr powders with varying ratios. Two distinct flow patterns were observed: (1) localized Cu-enrichment accompanied by counterclockwise melt flow direction, resulting in non-uniform mixing, and (2) Marangoni-driven uniform mixing. A solidification model was proposed to reflect melt-pool solidification under local equilibrium and solute trapping conditions, relating to the melt flow velocity. A high net linear energy input (Δ<em>Q</em> &gt; 0, indicating a high heat input and a low powder feed rate) promotes uniform mixing and enhances flow velocity. Local equilibrium occurs when the flow rate exceeds 0.05 m s<sup>-1</sup>, reducing crack sensitivity. In-situ X-ray imaging, combined with the proposed solidification model, enabled high-throughput screening of parameters in laser-based AM of dissimilar metals.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"263 ","pages":"Article 116681"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820471","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}
引用次数: 0
Overcoming the trade-off relationship between magnetic and mechanical properties in non-oriented silicon steel through Mo-doped NiAl nanoprecipitates 通过掺钼NiAl纳米沉淀物克服无取向硅钢磁性与力学性能之间的权衡关系
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-12 DOI: 10.1016/j.scriptamat.2025.116699
S.F. Dai, Y.P. Cao, D.W. Hou, F. Fang, Y.X. Zhang, Y. Wang, L.L. Li, X.M. Zhang, G. Yuan, G.D. Wang
{"title":"Overcoming the trade-off relationship between magnetic and mechanical properties in non-oriented silicon steel through Mo-doped NiAl nanoprecipitates","authors":"S.F. Dai,&nbsp;Y.P. Cao,&nbsp;D.W. Hou,&nbsp;F. Fang,&nbsp;Y.X. Zhang,&nbsp;Y. Wang,&nbsp;L.L. Li,&nbsp;X.M. Zhang,&nbsp;G. Yuan,&nbsp;G.D. Wang","doi":"10.1016/j.scriptamat.2025.116699","DOIUrl":"10.1016/j.scriptamat.2025.116699","url":null,"abstract":"<div><div>A new type of high-strength non-oriented silicon steel was successfully prepared through Mo-doped NiAl nanoprecipitates to overcome the trade-off relationship between magnetic and mechanical properties for driving motors of new energy vehicles. Equiaxed grains of ∼ 18 μm with strong γ-fiber texture were obtained after annealing. High density of Mo-doped B2-Ni (Al, Mn) nanoprecipitates with average sizes of 5.6 and 6.8 nm was formed after aging for 0.5 and 16 h, respectively. Mo was nearly insoluble within the B2 phase and repelled from Ni (Al, Mn) with low diffusion coefficient, which effectively inhibited the coarsening of nanoprecipitates. Moreover, the dissolution of Mo atoms in the matrix minimizes the lattice misfit between the matrix and nanoprecipitates, a low lattice misfit of ∼0.45 % aged for 0.5 h resulting in excellent comprehensive properties with magnetic induction <em>B<sub>50</sub></em> of 1.613 T, iron loss <em>P<sub>10/400</sub></em> of 21.4 W/kg and ultra-high yield strength of 961 MPa.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"264 ","pages":"Article 116699"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823514","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}
引用次数: 0
Insights from the reciprocal space revealed by a convolutional neural network and transfer learning 由卷积神经网络和迁移学习揭示的互反空间的洞见
IF 5.3 2区 材料科学
Scripta Materialia Pub Date : 2025-04-12 DOI: 10.1016/j.scriptamat.2025.116697
J.I. Gómez-Peralta , X. Bokhimi , P. Quintana-Owen
{"title":"Insights from the reciprocal space revealed by a convolutional neural network and transfer learning","authors":"J.I. Gómez-Peralta ,&nbsp;X. Bokhimi ,&nbsp;P. Quintana-Owen","doi":"10.1016/j.scriptamat.2025.116697","DOIUrl":"10.1016/j.scriptamat.2025.116697","url":null,"abstract":"<div><div>Convolutional Neural Networks (CNNs) have achieved significant success due to the integrated feature engineering within their architecture, but they are often perceived as black boxes. In this letter, we provide a perspective of the transformation process of powder diffraction patterns by a Convolutional Neural Network (CNNs), particularly in the context of estimating lattice parameters from powder diffraction patterns of organic materials. We propose that the convolutional layers resample the data points to segment the diffraction pattern in a set of components defined by the feature maps. We identified that the first convolutional layers were focused on the high-angle regions to remove dissimilarities among diffraction patterns with the expanded segments. In contrast, the final features were more influence by the low-angle regions. We show that the engineered features produced by the convolutional layers are sufficient for effective transfer the learning to inorganic materials, with accuracy enhanced by incorporating crystal system codification.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"263 ","pages":"Article 116697"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820476","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}
引用次数: 0
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