Acta Materialia最新文献

Extracting radiation-induced defect dynamics in concentrated austenitic alloys: Insights from in-situ TEM and modeling 浓缩奥氏体合金中辐射缺陷动力学的提取：来自原位透射电镜和建模的见解

IF 9.4 1区材料科学

Acta Materialia Pub Date : 2026-04-29 DOI: 10.1016/j.actamat.2026.122228

Antoine Dartois, Maylise Nastar, Thomas Jourdan, Brigitte Décamps, Stéphanie Jublot-Leclerc, Cédric Baumier, Anna Fraczkiewicz, Mathieu Traversier, Estelle Meslin

{"title":"Extracting radiation-induced defect dynamics in concentrated austenitic alloys: Insights from in-situ TEM and modeling","authors":"Antoine Dartois, Maylise Nastar, Thomas Jourdan, Brigitte Décamps, Stéphanie Jublot-Leclerc, Cédric Baumier, Anna Fraczkiewicz, Mathieu Traversier, Estelle Meslin","doi":"10.1016/j.actamat.2026.122228","DOIUrl":"https://doi.org/10.1016/j.actamat.2026.122228","url":null,"abstract":"Multi-principal element alloys (MPEAs) are being evaluated for potential applications in the nuclear industry.In this study, we compare the microstructural evolution under irradiation of a face-centered cubic (FCC) non-equiatomic Fe<sub>37</sub>Ni<sub>34</sub>Cr<sub>16</sub>Mn<sub>13</sub>, a concentrated binary Fe<sub>60</sub>Ni<sub>40</sub> alloy, and 316 L stainless steel, all exposed to the same in-situ ion irradiation conditions within a transmission electron microscope (TEM) at 550 °C in the JANNuS Orsay facility.We develop a new method for analyzing irradiation-induced microstructures based on dislocation loop size distribution functions, which enabled us to derive intrinsic reaction rates. This approach enables us to determine the dominant regime: generation-dominated, PD-induced growth-dominated, or coarsening-induced growth-dominated, in the three materials studied.We demonstrate that the MPEA exhibits the largest loops and a higher growth rate than Fe<sub>60</sub>Ni<sub>40</sub> and 316 L, primarily due to an increased loop-coarsening rate. This challenges the assumption that MPEAs inherently undergo slower microstructural evolution under irradiation. In Fe<sub>60</sub>Ni<sub>40</sub> and the MPEA, coarsening contributes to 30%–40% of the apparent loop growth rate—an effect that would be completely missed if coarsening were neglected.Consequently, we highlight the key role of sample geometry, in in-situ microstructural evolution, showing also that proximity to the surface amplifies the interplay between solute redistribution—particularly Ni through radiation-induced segregation—at the free surface and the evolving microstructure. As a result, composition not only governs loop reaction rates but also influences the partitioning of vacancy and self-interstitial atom (SIA) fluxes toward dislocation loops.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"21 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147756089","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}

引用次数: 0

Overcoming high-strength instability in magnesium-lithium alloys via concomitant precipitation of dual stable nano-phases 通过双稳定纳米相的同时析出克服镁锂合金高强不稳定性

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-10 DOI: 10.1016/j.actamat.2026.122010

Lang Yu , Mengran Zhou , Yuxuan Chen , Fan Ji , Song Tang , Yuhong Zhao , Xiaopei Zhang , Wenhan Yu , Jing Dong , Hongyan Xia , Luqing Cui , Qingyu Shi , Huijun Kang , Enyu Guo , Mingxin Huang , Jinchuan Jie , Xiaoyan Li , Tongzheng Xin

{"title":"Overcoming high-strength instability in magnesium-lithium alloys via concomitant precipitation of dual stable nano-phases","authors":"Lang Yu , Mengran Zhou , Yuxuan Chen , Fan Ji , Song Tang , Yuhong Zhao , Xiaopei Zhang , Wenhan Yu , Jing Dong , Hongyan Xia , Luqing Cui , Qingyu Shi , Huijun Kang , Enyu Guo , Mingxin Huang , Jinchuan Jie , Xiaoyan Li , Tongzheng Xin","doi":"10.1016/j.actamat.2026.122010","DOIUrl":"10.1016/j.actamat.2026.122010","url":null,"abstract":"<div><div>Body-centered cubic Mg-Li-Al alloys are noted for their exceptional specific strength and ductility. However, the rapid coarsening of Mg<sub>3</sub>Al nanoprecipitates formed after solution treatment and water quenching leads to significant strength degradation at room temperature. To suppress this instability, we propose an alloy composition optimization strategy that promotes the transformation of Mg<sub>3</sub>Al into more stable semi-coherent Mg(Al, Zn, Ag)Li<sub>2</sub> precipitates, accompanied by the co-precipitation of Li-rich clusters at the interface. To systematically reveal the evolution pathway and underlying mechanisms of the D0<sub>3</sub>-ordered precipitates under this compositional design, we employed a combined approach utilizing synchrotron X-ray diffraction and phase-field simulations. First-principles calculations confirm that the Mg(Al, Zn, Ag)Li<sub>2</sub> phase has a more negative formation enthalpy than the Mg<sub>3</sub>Al phase, indicating greater stability at room temperature. The presence of Li-rich clusters helps retain the BCC structure of the alloy and suppresses the transformation of the matrix to HCP. Molecular dynamics simulations reveal that Mg(Al, Zn, Ag)Li<sub>2</sub> and Li-rich clusters cooperatively induce an interfacial stress field, which hinders dislocation motion and enhances dislocation interactions, thereby significantly improving strength. Simultaneously, the Li-rich clusters reduce coherent interfacial stress and slow precipitate coarsening, effectively compensating for strength loss and maintaining excellent structural stability under high-strength conditions.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 122010"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146152767","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}

引用次数: 0

Magnetic and ferroelectric control over spontaneous valley polarization in ScO2RuCl-based room-temperature ferrovalley and multiferroic semiconductors 基于sco2rucl的室温铁谷和多铁性半导体中自发谷极化的磁和铁电控制

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-12 DOI: 10.1016/j.actamat.2026.122013

Hai-Nan Zhang , Yun-Jing Zhao , Bokai Zhang, Zhi-Yong Wang

{"title":"Magnetic and ferroelectric control over spontaneous valley polarization in ScO2RuCl-based room-temperature ferrovalley and multiferroic semiconductors","authors":"Hai-Nan Zhang , Yun-Jing Zhao , Bokai Zhang, Zhi-Yong Wang","doi":"10.1016/j.actamat.2026.122013","DOIUrl":"10.1016/j.actamat.2026.122013","url":null,"abstract":"<div><div>The reversible manipulation of spontaneous room-temperature (RT) valley polarization bears great promise in nonvolatile information storage and processing, yet such experimental realization remains an unresolved challenge. By first-principles and Monte Carlo simulations, monolayer ScO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>RuCl is predicted to be an ideal ferrovalley semiconductor with robust Ising ferromagnetism above-RT against the in-plane biaxial strains reachable in experiments, whose nonvolatile valley polarization in the ultraclean limit higher one order of magnitude than RT thermal disturbance can be inverted by spin-flip transition. The spin–orbital coupling Hamiltonian quite well captures the switchable valley physics. More intriguingly, we appreciate convertible above-RT out-of-plane ferroelectric polarization through interlayer sliding in bistable <em>A</em>-type Ising antiferromagnetically coupled ScO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>RuCl bilayers with an ultralow switching barrier and an ultrahigh Néel temperature. Resultant giant sliding ferroelectricity can manipulate the saturated valley polarization unprecedentedly up to the monolayer limit in a reversible and nonvolatile means. These native RT merits are further found to be immune to moderate compressive strains along the out-of-plane direction. Overall, the switchable valley polarization in response to the direction of either magnetization or ferroelectricity under complicated mechanical environments endows the appealing ScO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>RuCl-based ferrovalley and multiferroic semiconductors with tremendous potential for direct commercial applications of RT polarized electronics.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 122013"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146169727","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}

引用次数: 0

FCC-HCP phase transition in ultrathin gold films: A first-principles investigation 超薄金薄膜中的FCC-HCP相变：第一性原理研究

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-06 DOI: 10.1016/j.actamat.2026.122000

Jun Pei , Tong Zhang , Tao Liu , Yuanbiao Tong , Pan Wang , Binglun Yin , Yang Gao

{"title":"FCC-HCP phase transition in ultrathin gold films: A first-principles investigation","authors":"Jun Pei , Tong Zhang , Tao Liu , Yuanbiao Tong , Pan Wang , Binglun Yin , Yang Gao","doi":"10.1016/j.actamat.2026.122000","DOIUrl":"10.1016/j.actamat.2026.122000","url":null,"abstract":"<div><div>Gold with the unconventional hexagonal close-packed (HCP) phase shows outstanding optical and mechanical properties, holding immense promises for optoelectronic applications. Ultrathin HCP gold films can be fabricated by reducing the thickness of the bulk face-centered cubic (FCC) precursor to a few nanometers, but the fundamental mechanism governing the thickness-dependent FCC→HCP phase transition remains insufficiently investigated. Herein, density functional theory (DFT) calculations and high-resolution transmission electron microscopy (HRTEM) are employed to elucidate the physical origin of the FCC→HCP phase transition in ultrathin gold films. DFT calculations demonstrate that in-plane compressive strain is a determining factor in facilitating the FCC→HCP phase transition, with a critical in-plane compressive strain of 2 ∼ 3 % (corresponding to a lattice constant of ∼ 2.8 Å). HRTEM measurements confirm the accessibility of such compressive strain. The intrinsic compressive strain in gold thin films is approximately 1 % and becomes more pronounced as the thickness decreases. The extrinsic compressive strain may arise from residual strain and substrate epitaxial strain induced during the fabrication process. Further DFT study of the kinetics of the phase transition reveals that in-plane compressive strain effectively modulates the stacking fault energy and transition pathways. Our findings establish a foundation for the structural manipulation and fabrication of advanced nanometals.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 122000"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146129477","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}

引用次数: 0

Fragile-to-strong transition in liquid As2S3 under pressure: The effect of melt metallization 压力下液态As2S3从脆弱到强的转变：熔融金属化的影响

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-06 DOI: 10.1016/j.actamat.2026.122001

Vadim V. Brazhkin , Oleg B. Tsiok , Andrey Tverjanovich , Takeshi Usuki , Chris J. Benmore , Maxim Khomenko , Anton Sokolov , Mohammad Kassem , Daniele Fontanari , Koji Ohara , Eugene Bychkov

{"title":"Fragile-to-strong transition in liquid As2S3 under pressure: The effect of melt metallization","authors":"Vadim V. Brazhkin , Oleg B. Tsiok , Andrey Tverjanovich , Takeshi Usuki , Chris J. Benmore , Maxim Khomenko , Anton Sokolov , Mohammad Kassem , Daniele Fontanari , Koji Ohara , Eugene Bychkov","doi":"10.1016/j.actamat.2026.122001","DOIUrl":"10.1016/j.actamat.2026.122001","url":null,"abstract":"<div><div>The well-known classification of glass-forming melts into fragile and strong liquids has several notable exceptions, including water, silica, and certain phase-change materials (PCMs). These exceptional fluid systems exhibit a fragile-to-strong transition (FST) upon cooling: a transformation from a high-temperature liquid with fast atomic dynamics, low viscosity, and low flow activation energy, to a viscous supercooled melt with high energy barriers near the glass transition temperature <span><math><msub><mi>T</mi><mi>g</mi></msub></math></span>. This behavior is critically important for non-volatile memories, photonic tensor cores, reconfigurable metamaterials, and other devices, that use PCMs, enabling nanosecond-scale crystallization in the fragile regime and long data retention in the strong regime near or below <span><math><msub><mi>T</mi><mi>g</mi></msub></math></span>. A significant structural transformation is expected between these two viscosity regimes, along with a semiconductor-metal (SC-M) transition upon heating, driven by high internal pressure and associated density increase. By applying high external pressure to the canonical low-conducting chalcogenide melt As<sub>2</sub>S<sub>3</sub>, we observed both the FST and the SC-M transition, occurring simultaneously within the same domain of the <span><math><mrow><mi>P</mi><mo>,</mo><mi>T</mi></mrow></math></span>−phase space. These findings suggest that the FST is not limited to a few exceptional liquids but is a common phenomenon, at least in systems that exhibit melt metallization within specific regions of their <span><math><mrow><mi>P</mi><mo>,</mo><mi>T</mi></mrow></math></span>−phase diagrams.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 122001"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134244","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}

引用次数: 0

Harnessing laser-induced in-situ nanowhiskers for high-strength aluminum alloys via additive manufacturing 利用增材制造技术利用激光诱导原位纳米晶须制备高强度铝合金

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-05 DOI: 10.1016/j.actamat.2026.121987

Haoran Yang , Xiangren Bai , Dongdong Zhao , Junwei Sha , Xudong Rong , Zehao Rong , Feng Qian , Shiwei Pan , Jianglin Lan , Xiang Zhang , Chunnian He , Naiqin Zhao

{"title":"Harnessing laser-induced in-situ nanowhiskers for high-strength aluminum alloys via additive manufacturing","authors":"Haoran Yang , Xiangren Bai , Dongdong Zhao , Junwei Sha , Xudong Rong , Zehao Rong , Feng Qian , Shiwei Pan , Jianglin Lan , Xiang Zhang , Chunnian He , Naiqin Zhao","doi":"10.1016/j.actamat.2026.121987","DOIUrl":"10.1016/j.actamat.2026.121987","url":null,"abstract":"<div><div>The crafting of lightweight and strong aluminum alloys by additive manufacturing has long relied on expensive metal elements like Sc, Zr etc. to achieve high strength, which severely hinders their widespread applications. Here we report a costly-element-free strategy that leverages the extreme thermal gradients and laser-induced recoil pressure in laser powder bed fusion (LPBF) to in situ synthesize dense and uniformly-dispersed MgAlB<sub>4</sub> nano-whiskers within Al alloy matrix. Featuring diameters of 5–15 nm and aspect ratios exceeding 20, the nano-whiskers efficaciously eliminate solidification cracking and porosity, enabling near-full densification (∼99.99%) and an ultrafine equiaxed grain structure (∼1.3 μm). Marked dislocation-whisker interactions are enabled by the high aspect ratios of the nano-whiskers and their robust interfacial bonding with the Al matrix. Quasi-continuous nano-whisker networks in matrix not only promote dislocation storage and multiplication, but also allows for dislocation bypassing perpendicular to the axial direction of whiskers. The alloy thus achieves an ultimate tensile strength of ∼610 MPa and a uniform elongation of ∼8.0%. This work offers a scalable pathway toward the design and development of cost-effective, high-performance aluminum alloys by additive manufacturing.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 121987"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146129480","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}

引用次数: 0

Towards a solute-engineering strategy for achieving excellent corrosion resistance in weathering steel 实现耐候钢优异耐蚀性的溶质工程策略

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-05 DOI: 10.1016/j.actamat.2026.121988

X.H. Liu , X.Y. Cui , C.L. Jiang , S.P Ringer , G. Sha

引用次数: 0

On pipe diffusion of rhenium along misfit-dislocation-networks in Ni-base single crystal superalloys ni基单晶高温合金中铼沿错配-位错网络的管状扩散

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2025-10-19 DOI: 10.1016/j.actamat.2025.121656

Rico Zehl , Nicolas Karpstein , Aparna Saksena , Oliver Martin Horst , Aleksander Kostka , Baptiste Gault , Alfred Ludwig , Suzana G. Fries , Erdmann Spiecker , Guillaume Laplanche , Gunther Eggeler

{"title":"On pipe diffusion of rhenium along misfit-dislocation-networks in Ni-base single crystal superalloys","authors":"Rico Zehl , Nicolas Karpstein , Aparna Saksena , Oliver Martin Horst , Aleksander Kostka , Baptiste Gault , Alfred Ludwig , Suzana G. Fries , Erdmann Spiecker , Guillaume Laplanche , Gunther Eggeler","doi":"10.1016/j.actamat.2025.121656","DOIUrl":"10.1016/j.actamat.2025.121656","url":null,"abstract":"<div><div>This study explores whether the diffusion of Re in the γ-phase of Ni-base superalloy single crystals is accelerated along fine dislocation networks that have formed at γ/γʹ-interfaces during high-temperature and low-stress creep. Diffusion couples of Re-enriched superalloy thin films were sputter deposited onto (100) planes of two Re-free single-crystalline nickel-base superalloys with different microstructures. One consisted of an as-processed microstructure with cuboidal γʹ-particles separated by thin γ-channels, with a low dislocation density. The other featured continuous γʹ-rafts parallel to the [100] direction with fine dislocation networks at the γ/γʹ-interfaces. The rafted structure was produced by 2 % creep deformation along the [001] direction at 1000 °C and 240 MPa. Analytical transmission electron microscopy and atom probe tomography revealed that the diffusion of Re into the γ-phase was not accelerated by the presence of dislocation networks at the γ/γʹ-interfaces of the rafted microstructure.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 121656"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145314736","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}

引用次数: 0

Achieving superior high-temperature strength–ductility synergy in a Cu–Ag–Zr alloy via trace Ce doping induced atomic substitution and precipitate refinement 通过微量Ce掺杂诱导原子取代和析出相细化，实现Cu-Ag-Zr合金优异的高温强度-延展性协同作用

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-10 DOI: 10.1016/j.actamat.2026.122011

Xiang Wu, Wenfeng Pang, Tianle Li, Jingxia Sun, Xiaochun Liu

{"title":"Achieving superior high-temperature strength–ductility synergy in a Cu–Ag–Zr alloy via trace Ce doping induced atomic substitution and precipitate refinement","authors":"Xiang Wu, Wenfeng Pang, Tianle Li, Jingxia Sun, Xiaochun Liu","doi":"10.1016/j.actamat.2026.122011","DOIUrl":"10.1016/j.actamat.2026.122011","url":null,"abstract":"<div><div>High-conductivity copper alloys often suffer from severe degradation in strength and ductility at elevated temperatures, limiting their applications under extreme thermal conditions. Here, we demonstrate that the addition of a trace amount of Ce (0.2 wt. %) to a Cu–Ag–Zr alloy leads to exceptional high-temperature mechanical properties without significantly compromising thermal conductivity. Ce efficiently scavenges free oxygen and metallic impurities, leading to grain boundary purification and dispersion strengthening through nano-sized rare earth oxide particles. Consequently, this significantly improves the alloy's high-temperature strength and ductility while preserving its high thermal conductivity. Concurrently, the addition of Ce refines submicron secondary phase particles and increases their number density, resulting in a substantial decrease in the final grain size due to the recrystallization of PSN nuclei. Furthermore, Ce suppresses both discontinuous precipitation and coarsening of nanoscale Ag precipitates, thereby reinforcing the Zener pinning effect of the secondary phase on grain boundaries and inhibiting grain coarsening during recrystallization. These mechanisms work together to refine the grains, prevent grain coarsening during heating, and enhance the high-temperature mechanical properties of the alloy. This work establishes a viable strategy for optimizing the high-temperature performance of Cu–Ag–Zr alloys without compromising thermal conductivity, offering direct guidance for their application in high temperature service environments.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 122011"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146152750","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}

引用次数: 0

Predicting Interstitial Solutes in Refractory Complex Concentrated Alloys via a Combined Experimental and Computational Workflow: A Case Study on Oxygen in NbTaTiHf 用实验和计算相结合的方法预测难熔复杂浓缩合金中的溶质：以NbTaTiHf中的氧为例

IF 9.3 1区材料科学

Acta Materialia Pub Date : 2026-04-15 Epub Date: 2026-02-12 DOI: 10.1016/j.actamat.2026.122019

Aomin Huang , Siya Zhu , Calvin Belcher , Ryker Rigsby , Diran Apelian , Raymundo Arróyave , Enrique J. Lavernia

{"title":"Predicting Interstitial Solutes in Refractory Complex Concentrated Alloys via a Combined Experimental and Computational Workflow: A Case Study on Oxygen in NbTaTiHf","authors":"Aomin Huang , Siya Zhu , Calvin Belcher , Ryker Rigsby , Diran Apelian , Raymundo Arróyave , Enrique J. Lavernia","doi":"10.1016/j.actamat.2026.122019","DOIUrl":"10.1016/j.actamat.2026.122019","url":null,"abstract":"<div><div>Refractory complex concentrated alloys (RCCAs), composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However, their mechanical performance is often compromised by interstitial impurities—particularly oxygen, nitrogen, and carbon—which segregate to grain boundaries and promote embrittlement. In this study, we investigate the solubility and thermodynamic behavior of oxygen interstitials in a model Nb<sub>45</sub>Ti<sub>25</sub>Hf<sub>15</sub>Ta<sub>15</sub> RCCA system. We synthesized (Nb<sub>45</sub>Ti<sub>25</sub>Hf<sub>15</sub>Ta<sub>15</sub>)<sub>100-x</sub>O<sub>x</sub> alloys with varying oxygen contents (x=0–5 at.%) via plasma arc melting and characterized their phase evolution and microstructure using XRD, SEM, and TEM. Complementary computational modeling was performed using machine-learning interatomic potentials (MLIPs) integrated with Monte Carlo simulations to probe oxygen interactions at the atomic scale. Our results reveal an effective solubility limit for oxygen between 0.8 and 1.0 at.%, beyond which HfO₂ formation is energetically favorable. This combined experimental–computational framework provides a predictive approach for managing interstitial behavior in RCCAs, enabling improved alloy design strategies for enhanced mechanical performance.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"308 ","pages":"Article 122019"},"PeriodicalIF":9.3,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146169729","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}

引用次数: 0