Scripta Materialia最新文献

Accelerated prediction of chemical short-range order via lattice distortion in multi-principal element alloys 基于晶格畸变的多主元素合金化学短程序的加速预测

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-23 DOI: 10.1016/j.scriptamat.2025.116828

Qianqian Song , Bozhao Zhang , Kaihui Xun , Evan Ma , Jun Ding

{"title":"Accelerated prediction of chemical short-range order via lattice distortion in multi-principal element alloys","authors":"Qianqian Song , Bozhao Zhang , Kaihui Xun , Evan Ma , Jun Ding","doi":"10.1016/j.scriptamat.2025.116828","DOIUrl":"10.1016/j.scriptamat.2025.116828","url":null,"abstract":"<div><div>The chemical short-range order (CSRO) in multi-principal element alloys (MPEAs) critically influences their microstructural and various properties. Conventional density functional theory (DFT)-based Monte Carlo (MC) simulations, though accurate, are computationally expensive and limited to small-scale systems. This study introduces a novel local-lattice-distortion (LLD)-based MC framework as a computationally efficient alternative for predicting CSRO. By replacing energy-based acceptance criteria with LLD reduction as the metric for atomic swaps, our method achieves computational speeds over two orders of magnitude faster than DFT-based methods while maintaining accuracy. Validated on six representative face-centered cubic and body-centered cubic MPEAs, the framework reveals a strong correlation between LLD and CSRO. Its scalability enables applications in large-scale simulations and high-throughput studies, providing actionable insights into the LLD-CSRO relationship. This methodology offers a transformative tool for advancing the design and optimization of MPEAs with tailored properties.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116828"},"PeriodicalIF":5.3,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338283","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

Precipitation driven nano-twinning: Simultaneous enhancement of mechanical and electrical properties in Cu-Ni-Sn alloys 沉淀驱动的纳米孪晶：Cu-Ni-Sn合金力学和电学性能的同时增强

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-21 DOI: 10.1016/j.scriptamat.2025.116834

Fei Yang , Canhui Wu , Ruifeng Li , Yusong Xu , Lichu Zhou , Feng Fang , Liming Dong , Hyoung Seop Kim , Wenyi Huo , Tianbo Yu

{"title":"Precipitation driven nano-twinning: Simultaneous enhancement of mechanical and electrical properties in Cu-Ni-Sn alloys","authors":"Fei Yang , Canhui Wu , Ruifeng Li , Yusong Xu , Lichu Zhou , Feng Fang , Liming Dong , Hyoung Seop Kim , Wenyi Huo , Tianbo Yu","doi":"10.1016/j.scriptamat.2025.116834","DOIUrl":"10.1016/j.scriptamat.2025.116834","url":null,"abstract":"<div><div>After homogenization, hot forging and solid-solution treatment at 800 °C, the Cu-15Ni-9Sn alloy was cold-rolled to a 60 % thickness reduction and aged at 400 °C. After 1 h aging, spinodal decomposition produced the Sn and Ni enriched DO<sub>22</sub> phase coherent with the matrix, while abundant nanotwins emerged in the vicinity of (Cu, Ni)<sub>3</sub>Sn precipitates in the recrystallized matrix. Compared to the as-rolled state, the alloy exhibited enhanced hardness (316 HV), ultimate tensile strength (1131 MPa), and electrical conductivity (9.7 % IACS). Extending aging to 4 h led to extensive (Cu, Ni)<sub>3</sub>Sn secondary phase formation and pronounced recrystallization, reducing strength to 855 MPa but increasing electrical conductivity to 11.7 % IACS and total elongation to 12.9 %. The synergistic interplay of spinodal decomposition, local recrystallization, precipitation and nano-twinning underpinned the superior mechanical and electrical properties of the 1 h aged Cu-15Ni-9Sn alloy.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116834"},"PeriodicalIF":5.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335655","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

Size dependent, anisotropic deformation behaviors of Fe-SiOC columnar nanocomposites Fe-SiOC柱状纳米复合材料尺寸相关的各向异性变形行为

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-21 DOI: 10.1016/j.scriptamat.2025.116833

Jian Song, Bingqiang Wei, Jian Wang

引用次数: 0

Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd 多晶钯超快熔化过程中的原子动力学和局部结构紊乱

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-21 DOI: 10.1016/j.scriptamat.2025.116826

Adam Olczak , Ryszard Sobierajski , Przemysław Dzięgielewski , Salman A. Khan , Zuzanna Kostera , Kirill P. Migdal , Igor Milov , Klaus Sokolowski-Tinten , Peter Zalden , Vasily V. Zhakhovsky , Jerzy Antonowicz

{"title":"Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd","authors":"Adam Olczak , Ryszard Sobierajski , Przemysław Dzięgielewski , Salman A. Khan , Zuzanna Kostera , Kirill P. Migdal , Igor Milov , Klaus Sokolowski-Tinten , Peter Zalden , Vasily V. Zhakhovsky , Jerzy Antonowicz","doi":"10.1016/j.scriptamat.2025.116826","DOIUrl":"10.1016/j.scriptamat.2025.116826","url":null,"abstract":"<div><div>The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear. This study uses molecular dynamics simulations to investigate ultrafast melting in polycrystalline palladium, focusing on the relationship between atomic dynamics quantified by the root-mean-squared displacement (RMSD) and local structural disorder characterized by the deviation from centrosymmetry. In the crystal bulk, melting is preceded by a gradual rise in the RMSD and local disorder. As the Lindemann limit for the RMSD is approached, the increasing concentration of lattice defects is manifested by a discontinuous rise in disorder. On melting, the rise is followed by a rapid increase in displacement, indicative of atomic flow. In contrast, the grain boundaries undergo melting through a continuous increase of both the displacement and the disorder, resembling a glass transition on heating.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116826"},"PeriodicalIF":5.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330588","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

Automated extraction of materials system charts using a large language model framework 使用大型语言模型框架自动提取材料系统图

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-20 DOI: 10.1016/j.scriptamat.2025.116815

Quanliang Liu, Maciej P Polak, MD Al Amin Shuvo, Hrishikesh Shridhar Deodhar, Jeongsoo Han, Dane Morgan, Hyunseok Oh

{"title":"Automated extraction of materials system charts using a large language model framework","authors":"Quanliang Liu, Maciej P Polak, MD Al Amin Shuvo, Hrishikesh Shridhar Deodhar, Jeongsoo Han, Dane Morgan, Hyunseok Oh","doi":"10.1016/j.scriptamat.2025.116815","DOIUrl":"10.1016/j.scriptamat.2025.116815","url":null,"abstract":"<div><div>A framework leveraging large language models (LLMs) is developed to systematically extract and organize Processing-Mechanism-Structure-Mechanism-Property (P-M-S-M-P) relationships from materials science and engineering literature, with a particular focus on metallurgy. Using multi-stage prompts, our method identifies key properties, microstructures, processing methods, and associated mechanisms, then integrates them to generate comprehensive materials system charts. Additionally, the framework refines the extracted system charts for visualization, enabling the creation of informative diagrams that capture essential insights from each paper. Evaluated across 70 papers spanning multiple alloy systems and research types, the approach achieves 94 % accuracy in mechanism extraction, 87 % in information source labeling, and 97 % in the human-machine readability index for processing, structure, and property entities. The prompts and codes are provided alongside guidelines for researchers unfamiliar with coding. This framework offers an effective methodology for knowledge extraction in materials science using the P-M-S-M-P framework.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116815"},"PeriodicalIF":5.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322717","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

Large superelasticity above 800K in a Ni-Mn-Ga-B-Ce high-temperature shape memory microwire Ni-Mn-Ga-B-Ce高温形状记忆微丝800K以上大超弹性

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-19 DOI: 10.1016/j.scriptamat.2025.116827

Zhen Chen , Zhehao Jia , Yin Zhang , Weiran Zhang , Liying Sun , Daoyong Cong

{"title":"Large superelasticity above 800K in a Ni-Mn-Ga-B-Ce high-temperature shape memory microwire","authors":"Zhen Chen , Zhehao Jia , Yin Zhang , Weiran Zhang , Liying Sun , Daoyong Cong","doi":"10.1016/j.scriptamat.2025.116827","DOIUrl":"10.1016/j.scriptamat.2025.116827","url":null,"abstract":"<div><div>With the rapid development of aerospace, automotive, energy exploration, and mechanotronics, higher requirements are put forward for high-temperature shape memory alloys (HTSMAs) as solid-state actuators or superelastic components. Here, we developed a Ni-Mn-Ga-B-Ce HTSMA microwire with an oligocrystalline structure fabricated by Taylor-Ulitovsky method, exhibiting large tensile superelasticity with a recoverable strain up to 9.2 % at 803 K, which is the highest superelastic temperature under tension reported up to now. Owing to the existence of a face-centered cubic (FCC) structured precipitation and a semi-coherent interface between FCC and NM martensite phases, as well as the microstructure of oligocrystalline, the microwire showed excellent superelasticity from 623 K to 803 K. Meanwhile, the microwire also showed excellent cyclic stability during 601 cycles of loading and unloading at 673 K. Combined with easy-fabricated and low cost of raw materials, the microwire shows a high potential in the field of high-temperature actuation and sensing.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116827"},"PeriodicalIF":5.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314588","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

A study of helium bubble facetation in bcc iron through molecular dynamics 用分子动力学研究bcc铁中氦泡的分形

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-19 DOI: 10.1016/j.scriptamat.2025.116823

Zhengyang Ming, Ze Chen, Zhaofan Wang, Qi Xiong, Zhe Liu, Chao Yin, Shifeng Mao, Minyou Ye

{"title":"A study of helium bubble facetation in bcc iron through molecular dynamics","authors":"Zhengyang Ming, Ze Chen, Zhaofan Wang, Qi Xiong, Zhe Liu, Chao Yin, Shifeng Mao, Minyou Ye","doi":"10.1016/j.scriptamat.2025.116823","DOIUrl":"10.1016/j.scriptamat.2025.116823","url":null,"abstract":"<div><div>Helium (He) bubble facetation is a widely observed phenomenon in neutron or ion irradiation experiments of iron (Fe) and its alloys. However, the underlying mechanism of bubble facetation remains unclear. In this research, molecular dynamics (MD) simulations are performed to study bubble facetation and the effects of temperature as well as bubble pressure (helium-to-vacancy ratio, He/V ratio) on facetation. The results give the dynamic evolution pictures of He bubble facetation at different temperatures. The process of facetation suggests that a spherical-faceted transition temperature of He bubble exists, which is consistent with experimental observations. Further analysis indicates that facets with higher surface energy emerge as intermediate states during facetation. This mechamism may explain why the bubble facetation predominantly occurs at elevated temperature. Additionally, simulation results related to He/V ratio suggest that increased adatom migration barrier induced by bubble pressure would significantly suppress bubble facetation.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116823"},"PeriodicalIF":5.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314590","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

Hardness anisotropy in Mg: The influence of extension twining and 〈c + a〉 dislocation activity under nanoindentations Mg的硬度各向异性：纳米压痕下扩展缠绕和< c + a >位错活度的影响

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-19 DOI: 10.1016/j.scriptamat.2025.116832

Reza Motallebi , Yi-Cheng Lai , Christopher C. Walker, Jiaqi Dong, George M. Pharr, Kelvin Y. Xie

{"title":"Hardness anisotropy in Mg: The influence of extension twining and 〈c + a〉 dislocation activity under nanoindentations","authors":"Reza Motallebi , Yi-Cheng Lai , Christopher C. Walker, Jiaqi Dong, George M. Pharr, Kelvin Y. Xie","doi":"10.1016/j.scriptamat.2025.116832","DOIUrl":"10.1016/j.scriptamat.2025.116832","url":null,"abstract":"<div><div>Nanoindentation was performed on individual grains of a polycrystalline Mg sample with <em>c</em>-axis declination angles ranging from parallel (0°) to perpendicular (90°) to the <em>c</em>-axis. Hardness was highest at ∼0°, decreased up to ∼55°, and then increased at ∼90° to an intermediate level. At ∼0°, high-density 〈<strong><em>c</em></strong> + <strong><em>a</em></strong>〉 dislocations extended deep into the crystal, contributing to high hardness. At ∼55°, 〈<strong><em>c</em></strong> + <strong><em>a</em></strong>〉 dislocations were confined near the indent, and occasional extension twinning reoriented the crystal to ∼45°, promoting 〈<strong><em>a</em></strong>〉 slip in both matrix and twin, leading to low hardness. At ∼90°, extension twinning reoriented the crystal to ∼0°, inducing texture hardening and intermediate hardness. Despite the complex stress state in nanoindentation, which fundamentally differs from the uniaxial stress in bulk tensile and compression tests, the combined contributions of dislocation and twinning still give rise to measurable hardness anisotropy, suggesting nanoindentation as a high-throughput technique for probing orientation-dependent mechanical behavior in Mg.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116832"},"PeriodicalIF":5.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314111","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

Understanding strength-ductility enhancement in an oxygen-doped refractory high-entropy alloy by multi-scale characterization and DFT calculations 通过多尺度表征和DFT计算了解氧掺杂耐火高熵合金的强度-延性增强

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-18 DOI: 10.1016/j.scriptamat.2025.116825

Yang Su , Yiwen Chen , Ziliang Lu , Sisheng Wang , Zhijun Wang , Xingyu Gao , Leyun Wang , Xiaoqin Zeng

{"title":"Understanding strength-ductility enhancement in an oxygen-doped refractory high-entropy alloy by multi-scale characterization and DFT calculations","authors":"Yang Su , Yiwen Chen , Ziliang Lu , Sisheng Wang , Zhijun Wang , Xingyu Gao , Leyun Wang , Xiaoqin Zeng","doi":"10.1016/j.scriptamat.2025.116825","DOIUrl":"10.1016/j.scriptamat.2025.116825","url":null,"abstract":"<div><div>The strength-ductility tradeoff in refractory high-entropy alloys (RHEAs) poses a significant challenge for their application in demanding environments. This study investigates the influence of oxygen interstitials on the tensile properties of a novel TiZrV<sub>0.5</sub>Nb<sub>0.5</sub> alloy. The addition of 2 at. % oxygen significantly enhances the yield strength by 164 MPa, attributed to interstitial strengthening. Advanced characterization techniques, including transmission electron microscopy and Laue micro-beam diffraction, reveal that oxygen doping promotes dislocation cross-slip across different slip planes. First-principles calculations further demonstrate that oxygen increases the stacking fault energy (SFE) of the base alloy, facilitating dislocation cross-slip and thereby improving tensile ductility. This work highlights oxygen doping as a promising strategy to simultaneously enhance both strength and ductility in refractory high-entropy alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116825"},"PeriodicalIF":5.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307872","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

Processing-dependent chemical ordering in Cu3Au characterized via non-destructive Bragg coherent diffraction imaging 通过非破坏性布拉格相干衍射成像表征Cu3Au中加工相关的化学有序

IF 5.3 2区材料科学

Scripta Materialia Pub Date : 2025-06-17 DOI: 10.1016/j.scriptamat.2025.116820

Nathaniel Warren , Chloe Skidmore , Katherine J. Harmon , Wonsuk Cha , Jon-Paul Maria , Stephan O. Hruszkewycz , Darren C. Pagan

{"title":"Processing-dependent chemical ordering in Cu3Au characterized via non-destructive Bragg coherent diffraction imaging","authors":"Nathaniel Warren , Chloe Skidmore , Katherine J. Harmon , Wonsuk Cha , Jon-Paul Maria , Stephan O. Hruszkewycz , Darren C. Pagan","doi":"10.1016/j.scriptamat.2025.116820","DOIUrl":"10.1016/j.scriptamat.2025.116820","url":null,"abstract":"<div><div>Of current importance for alloy design is controlling chemical ordering through processing routes to optimize an alloy's mechanical properties for a desired application. However, characterization of chemical ordering remains an ongoing challenge, particularly when nondestructive characterization is needed. In this study, Bragg coherent diffraction imaging is used to reconstruct morphology and lattice displacement in model Cu<sub>3</sub>Au nanocrystals that have undergone different heat treatments to produce variation in chemical ordering. The magnitudes and distributions of the scattering amplitudes (proportional to electron density) and lattice strains within these crystals are then analyzed to correlate them to the expected amount of chemical ordering present. Nanocrystals with increased amounts of ordering are found to generally have less extreme strains present and reduced strain distribution widths. In addition, statistical correlations are found between the spatial arrangement of scattering amplitude and lattice strains.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"267 ","pages":"Article 116820"},"PeriodicalIF":5.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297983","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