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Mechanistic insights into direction-modulated electromigration failures and intermetallic formation in symmetric/asymmetric SnAg solder microbumps 对称/非对称SnAg焊料微凸点中方向调制电迁移失效和金属间形成的机理
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-10 DOI: 10.1016/j.intermet.2026.109160
Dinh-Phuc Tran , Tzu-Chieh Pan , Shi-Chi Yang , Mai-Phuong La , Chih Chen
With the growing adoption of advanced flip-chip–based vertical stacking packaging technology, solder microbumps are required to shrink to accommodate higher input/output density. However, the increased current density intensifies electromigration (EM)-induced damage, thus compromising chip reliability. In this study, we elucidate the failure mechanisms of asymmetric (Cu/SnAg/Ni/Cu) and symmetric (Cu/SnAg/Cu) microbump structures under EM tests. Results showed that, under the comparable EM test, the asymmetric Cu/SnAg/Ni/Cu structure exhibited more severe EM-induced degradation than the symmetric Cu/SnAg/Cu structure. Cross-sectional analyses were also conducted to further correlate the under-bump-metallization (UBM) dissolution rates, void formation, and failure time. We found that the symmetric structure demonstrated a longer failure time, while the asymmetric solder joint exhibited a higher UBM dissolution rate and void ratio. In the symmetric joints, UBM degradation and void growth occurred primarily on the cathode side, governed by EM direction. In contrast, the asymmetric counterparts experienced additional effects from thermomigration and chemical potential gradients, causing UBM dissolution and severe void formation on the side without a Ni diffusion barrier layer.
随着先进的基于倒装芯片的垂直堆叠封装技术的日益普及,焊料微凸点需要缩小以适应更高的输入/输出密度。然而,电流密度的增加加剧了电迁移(EM)引起的损伤,从而降低了芯片的可靠性。在这项研究中,我们阐明了不对称(Cu/SnAg/Ni/Cu)和对称(Cu/SnAg/Cu)微碰撞结构在EM测试下的破坏机制。结果表明,不对称的Cu/SnAg/Ni/Cu结构比对称的Cu/SnAg/Cu结构表现出更严重的EM诱导降解。还进行了横断面分析,以进一步关联碰撞下金属化(UBM)溶解速率、空洞形成和失效时间。结果表明,对称焊点的失效时间较长,而非对称焊点的UBM溶解速率和空隙率较高。在对称节理中,UBM降解和孔洞生长主要发生在阴极侧,受电磁方向支配。相反,不对称材料则受到热迁移和化学势梯度的额外影响,导致UBM溶解,并在没有Ni扩散阻挡层的一侧形成严重的空洞。
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引用次数: 0
Study on elastic properties, fracture toughness, electronic properties and thermal conductivity of the M-Mg(ZnAlCu)2 phase in aluminum alloys via first-principles calculations and experiments 通过第一性原理计算和实验研究铝合金中M-Mg(ZnAlCu)2相的弹性性能、断裂韧性、电子性能和导热性
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-09 DOI: 10.1016/j.intermet.2026.109159
Shanming Fan , Mingjun Peng , Jun Li , Qing Yu , Lianjian Wen , Mingnie Li
This work investigates the phase stability, elastic properties, fracture toughness, electronic structure, and thermal conductivity of the M-Mg(Zn,Al,Cu)2 phase using first-principles calculations. Based on the crystal structure of MgZn2, two distinct doping sites were considered, substituting with Cu and Al atoms, respectively. The results indicate that the doped MgZn2 is thermodynamically stable, suggesting a high tendency for the M-phase to form. Furthermore, Cu atoms exhibit a strong preference for occupying the Zn sites. The incorporation of Al and Cu atoms enhances the alloy's elastic modulus and anisotropy, while also improving its ductility. Moreover, when Cu occupies the Zn2 site, it simultaneously increases both the thermal conductivity and fracture toughness of MgZn2. This enhancement is attributed to the strong covalent bonds formed between Cu and its neighboring Zn and Mg atoms, which significantly strengthen the chemical bonding.
本文采用第一性原理计算方法研究了M-Mg(Zn,Al,Cu)2相的相稳定性、弹性性能、断裂韧性、电子结构和导热性。根据MgZn2的晶体结构,考虑了两种不同的掺杂位点,分别用Cu和Al原子取代。结果表明,掺杂后的MgZn2具有良好的热力学稳定性,易于形成m相。此外,Cu原子对占据Zn位点表现出强烈的偏好。Al和Cu原子的掺入提高了合金的弹性模量和各向异性,同时也提高了合金的延展性。此外,当Cu占据Zn2位点时,可以同时提高MgZn2的导热系数和断裂韧性。这种增强是由于Cu与相邻的Zn和Mg原子之间形成的强共价键,这大大加强了化学键。
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引用次数: 0
Synergistic strengthening and microstructure evolution of laser-cladded CoCrFeNiWx high-entropy alloy coatings with enhanced thermal fatigue and wear resistance 激光熔覆CoCrFeNiWx高熵合金涂层的协同强化和显微组织演变
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-08 DOI: 10.1016/j.intermet.2025.109142
Taiqing Li , Qi Sui , Jianbin Zhang , Ying Han , Xiaolei Song , Xu Ran , Bingrun Yang , Shuai Wang , Shiyu He , Xianwen Shen
Mechanical components operating under high-temperature service conditions are prone to thermal fatigue and wear failures. In this study, CoCrFeNiW high-entropy alloy (HEA) coatings with different tungsten (W) contents were fabricated by laser cladding, and their microstructure, thermal fatigue resistance, and post-fatigue wear behavior were systematically evaluated. Results show that increasing W content significantly improves microhardness and enhances resistance to thermal fatigue under cyclic heating from room temperature to 900 °C. The moderate addition of W facilitates the formation of a compact oxide layer, thereby reducing wear rate and improving tribological performance, with the optimum effect observed at W = 0.8. In contrast, excessive W addition (x = 1.0) accelerates crack propagation, leading to deteriorated wear resistance. These findings highlight the importance of tailoring W content to balance hardness, wear resistance, and thermal fatigue properties, providing valuable insights for the application of HEA coatings in high-temperature service environments.
在高温条件下工作的机械部件容易出现热疲劳和磨损故障。采用激光熔覆法制备了不同钨含量的CoCrFeNiW高熵合金(HEA)涂层,并对其显微组织、热疲劳性能和疲劳后磨损性能进行了系统评价。结果表明:室温~ 900℃循环加热下,W含量的增加显著提高了合金的显微硬度和抗热疲劳性能;适量添加W有利于形成致密的氧化层,从而降低磨损率,提高摩擦学性能,当W = 0.8时效果最佳。过量W的加入(x = 1.0)会加速裂纹扩展,导致耐磨性恶化。这些发现强调了调整W含量以平衡硬度、耐磨性和热疲劳性能的重要性,为HEA涂层在高温服务环境中的应用提供了有价值的见解。
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引用次数: 0
Achieving synergistic enhancement of wear resistance and plasticity in (TiB+Ti5Si3)/TC4 composites with dual quasi-continuous network structure via reinforcement content control 通过增强物含量控制,实现双准连续网状结构(TiB+Ti5Si3)/TC4复合材料耐磨性和塑性的协同增强
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-08 DOI: 10.1016/j.intermet.2026.109149
Shiqian Zhao , Chunyu Yue , Bowen Zheng , Feng Gu , Fuyu Dong , Xiaojiao Zuo , Xuejian Lin , Hongjun Huang , Wentao Zheng , Xiaoguang Yuan
This study in-situ fabricates (TiB + Ti5Si3)/TC4 composites with a dual quasi-continuous network structure through casting. The work systematically investigates the effects of the reinforced phase content on microstructure, mechanical properties, and tribological performance. Results show that Ti5Si3 particles significantly alter the microstructure. TiB whiskers transform from long acicular to short acicular morphology. Ti5Si3 particles precipitate at α/β phase interfaces and inside β phases. This precipitation behavior forms the dual quasi-continuous network structure. With increasing reinforced phase content, the mechanical properties and tribological performance undergo initial enhancement followed by degradation. The (3 vol% TiB+4 vol% Ti5Si3)/TC4 composite (S-3) demonstrates optimal comprehensive properties. Its hardness reaches 59.33 HRC, compressive strength hits 1875 MPa, and plasticity reaches 20.4 %. This composite also shows notable wear resistance. The strengthening mechanism involves matrix grain refinement, solid-solution strengthening, load transfer, thermal mismatch strengthening, and Orowan strengthening induced by reinforced phases. In addition, the reinforced phases hinder crack propagation, which enhances the composites’ plastic deformation capacity and wear resistance. This work proves that optimizing the TiB/Ti5Si3 ratio enables improvement of the properties of titanium matrix composites. It provides a theoretical basis for designing composites with high strength, high plasticity, and favorable wear resistance.
本研究采用原位铸造法制备了具有双准连续网状结构的(TiB + Ti5Si3)/TC4复合材料。本文系统地研究了增强相含量对微观结构、力学性能和摩擦学性能的影响。结果表明,Ti5Si3颗粒显著改变了合金的显微组织。TiB晶须由长针状变为短针状。Ti5Si3颗粒在α/β相界面和β相内部析出。这种沉淀行为形成了双准连续网络结构。随着增强相含量的增加,材料的力学性能和摩擦学性能呈现先增强后退化的趋势。(3vol % TiB+ 4vol % Ti5Si3)/TC4复合材料(S-3)表现出最佳的综合性能。硬度达到59.33 HRC,抗压强度达到1875 MPa,塑性达到20.4%。这种复合材料也显示出显著的耐磨性。强化机制包括基体晶粒细化、固溶强化、载荷传递、热失配强化和增强相诱导的Orowan强化。增强相阻碍了裂纹扩展,增强了复合材料的塑性变形能力和耐磨性。本工作证明了优化TiB/Ti5Si3的比例可以改善钛基复合材料的性能。为设计高强度、高塑性、良好耐磨性的复合材料提供了理论依据。
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引用次数: 0
Microstructure and hydrogen sorption of severely deformed TaTiVCrFe and ZrTiVCrFe refractory high-entropy alloys 严重变形TaTiVCrFe和ZrTiVCrFe难熔高熵合金的显微组织和吸氢性能
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-07 DOI: 10.1016/j.intermet.2026.109148
Farnoosh Naderi , Hamed Shahmir , Farzaneh Zareipour , Yi Huang , Mohammad Ismail
Multi-phase refractory high-entropy alloys with hydride forming elements containing body-centered cubic and Laves phases have a great potential in solid-state hydrogen storage applications. Significant hydrogen sorption capacity close to ambient temperature without activating together fast hydrogen sorption kinetics are considered as important delima for this purpose. The present investigation was conducted to process TaTiVCrFe and ZrTiVCrFe refractory high-entropy alloys by severe plastic deformation in order to satisfy these requirements. Two alloys represented noted multi-phase microstructure before and after high-pressure torsion process. In addition, thermal stability of severely deformed samples were studied after long-term annealing at an elevated temperature of 973 K. Fast hydrogen sorption was detected up to 1.04 and 2.53 wt% for severely deformed TaTiVCrFe and ZrTiVCrFe alloys, respectively, with no incubation time. Introducing structural defects, formation of a high-volume fraction of interfaces between different phases due to phase fragmentation and formation of nano/micro cracks in the severely deformed microstructure provided faster diffusion pathway and more nucleation of hydrides. High thermal stability of the processed alloys allow them to use the advantages of severe plastic deformation on the functional properties of refractory high-entropy alloys over a wide temperature range.
含有体心立方相和Laves相的多相难熔高熵合金在固态储氢方面具有很大的应用潜力。接近环境温度的显著吸氢能力而不同时激活快速吸氢动力学被认为是实现这一目的的重要条件。为了满足这些要求,本研究对TaTiVCrFe和ZrTiVCrFe耐火高熵合金进行了剧烈塑性变形加工。两种合金在高压扭转前后均表现出明显的多相组织。在973 K高温下长期退火,研究了严重变形试样的热稳定性。对于严重变形的TaTiVCrFe和ZrTiVCrFe合金,在没有培养时间的情况下,快速吸氢率分别高达1.04和2.53 wt%。引入结构缺陷,在严重变形的微观结构中,由于相断裂而形成大体积分数的不同相之间的界面,形成纳米/微裂纹,提供了更快的扩散路径和更多的氢化物形核。加工后的合金具有较高的热稳定性,使其能够在较宽的温度范围内利用难熔高熵合金的严重塑性变形的优势。
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引用次数: 0
Microstructural evolution and deformation mechanism in (CoCrFeNi)94Al3Ti3 high-entropy alloy ultrathin strips without intermediate annealing 未经中间退火的(CoCrFeNi)94Al3Ti3高熵合金超薄带材组织演变及变形机制
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-06 DOI: 10.1016/j.intermet.2025.109144
Lei Wu , Shengguo Ma , Tuanwei Zhang , Jianjun Wang , Dan Zhao , Zhiming Jiao , Zhihua Wang
Ultrathin metal strips are widely used in precision electronic components, flexible electronic equipment, optics and aerospace due to their unique mechanical or functional performances. However, little research is focused on the high-entropy alloy (HEA) ultrathin strip that can be used as candidates for future metallic strips. Fortunately, the (CoCrFeNi)94Al3Ti3 HEA ultrathin strip with a thickness of 50 μm was successfully prepared by the cumulative cold rolling method. Moreover, SEM, TEM, EBSD and quasi-static tensile testing were applied to study its microstructure evolution and mechanical property in terms of different sample thicknesses. The results show that the maximum tensile strength is obtained at the thickness of 0.1 mm, reaching 1428 MPa due to work hardening. Afterwards, work softening occurs, and at 0.05 mm, the tensile strength is about 1160 MPa. Further analysis reveals that, from 5 mm to 0.1 mm, the strengthening contributions of (CoCrFeNi)94Al3Ti3 HEA strips are mainly from dislocation strengthening and grain boundary strengthening, while when the strip size reduces to be 0.05 mm, the degradation of mechanical property is unavoided due to abnormal dislocation annihilation and surface crystal effect, resulting in work softening. This work could provide a theoretical and experimental guidance for the development of high performance high-entropy alloy ultrathin strips.
超薄金属带材以其独特的机械或功能性能,广泛应用于精密电子元件、柔性电子设备、光学和航空航天等领域。然而,对于高熵合金(HEA)超薄带材作为未来金属带材的候选材料的研究却很少。采用累积冷轧法制备了厚度为50 μm的(CoCrFeNi)94Al3Ti3 HEA超薄带材。采用扫描电镜(SEM)、透射电镜(TEM)、EBSD和准静态拉伸测试等方法研究了不同试样厚度下的微观组织演变和力学性能。结果表明:在厚度为0.1 mm时,由于加工硬化,拉伸强度达到最大,达到1428 MPa;之后发生工作软化,在0.05 mm时,拉伸强度约为1160 MPa。进一步分析表明,在5 mm ~ 0.1 mm范围内,(CoCrFeNi)94Al3Ti3 HEA带的强化贡献主要来自位错强化和晶界强化,而当带尺寸减小到0.05 mm时,由于位错异常湮灭和表面晶体效应导致的力学性能退化不可避免,导致工作软化。该工作可为高性能高熵合金超薄带材的研制提供理论和实验指导。
{"title":"Microstructural evolution and deformation mechanism in (CoCrFeNi)94Al3Ti3 high-entropy alloy ultrathin strips without intermediate annealing","authors":"Lei Wu ,&nbsp;Shengguo Ma ,&nbsp;Tuanwei Zhang ,&nbsp;Jianjun Wang ,&nbsp;Dan Zhao ,&nbsp;Zhiming Jiao ,&nbsp;Zhihua Wang","doi":"10.1016/j.intermet.2025.109144","DOIUrl":"10.1016/j.intermet.2025.109144","url":null,"abstract":"<div><div>Ultrathin metal strips are widely used in precision electronic components, flexible electronic equipment, optics and aerospace due to their unique mechanical or functional performances. However, little research is focused on the high-entropy alloy (HEA) ultrathin strip that can be used as candidates for future metallic strips. Fortunately, the (CoCrFeNi)<sub>94</sub>Al<sub>3</sub>Ti<sub>3</sub> HEA ultrathin strip with a thickness of 50 μm was successfully prepared by the cumulative cold rolling method. Moreover, SEM, TEM, EBSD and quasi-static tensile testing were applied to study its microstructure evolution and mechanical property in terms of different sample thicknesses. The results show that the maximum tensile strength is obtained at the thickness of 0.1 mm, reaching 1428 MPa due to work hardening. Afterwards, work softening occurs, and at 0.05 mm, the tensile strength is about 1160 MPa. Further analysis reveals that, from 5 mm to 0.1 mm, the strengthening contributions of (CoCrFeNi)<sub>94</sub>Al<sub>3</sub>Ti<sub>3</sub> HEA strips are mainly from dislocation strengthening and grain boundary strengthening, while when the strip size reduces to be 0.05 mm, the degradation of mechanical property is unavoided due to abnormal dislocation annihilation and surface crystal effect, resulting in work softening. This work could provide a theoretical and experimental guidance for the development of high performance high-entropy alloy ultrathin strips.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"190 ","pages":"Article 109144"},"PeriodicalIF":4.8,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145898058","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 microstructure evolution on the mechanical performance of Fe49CrxCo9.8Ni39.2-xAl2 high-entropy alloys 组织演变对Fe49CrxCo9.8Ni39.2-xAl2高熵合金力学性能的影响
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-05 DOI: 10.1016/j.intermet.2025.109146
Chengxu Wang , Lin Zhou , Zhongli Liu , Xiangkui Liu
Here, we successfully synthesized a variety of Fe49CrxCo9.8Ni39.2-xAl2 (x = 27.4, 28.4, 29.4 at%) eutectic or near-eutectic high-entropy alloys (HEAs) through directly casting. As the Cr content increases from 27.4 at% to 29.4 at%, the volume fraction of FCC phase shows a gradual decreasing trend, while the BCC phase demonstrates a gradual increasing trend. The studied HEAs display outstanding mechanical properties within a specific composition range, surpassing many other eutectic HEAs (EHEAs). Particularly, the as-cast Fe49Cr28.4Co9.8Ni10.8Al2 HEA presents a duplex eutectic microstructure and exhibits remarkable mechanical performance. Specifically, the yield strength and the ultimate tensile strength reach 632 MPa and 823 MPa. And the fracture elongation maintains 25.1 %. Such outstanding mechanical properties primarily due to grain boundary strengthening, phase interface strengthening and precipitation strengthening. The design strategy offers promising insights for the design of high-performance alloys.
在此,我们成功地通过直接铸造合成了Fe49CrxCo9.8Ni39.2-xAl2 (x = 27.4, 28.4, 29.4 at%)共晶或近共晶高熵合金(HEAs)。随着Cr含量从27.4 at%增加到29.4 at%, FCC相的体积分数呈逐渐减小的趋势,BCC相的体积分数呈逐渐增大的趋势。所研究的HEAs在特定的组成范围内表现出优异的力学性能,超过了许多其他共晶HEAs (EHEAs)。铸态fe49cr28 .4 co9.8 . ni10 .8 al2 HEA呈现双共晶组织,具有优异的力学性能。其中屈服强度和极限抗拉强度分别达到632 MPa和823 MPa。断裂伸长率保持在25.1%。这种优异的力学性能主要是由于晶界强化、相界面强化和析出强化。该设计策略为高性能合金的设计提供了有希望的见解。
{"title":"Effect of microstructure evolution on the mechanical performance of Fe49CrxCo9.8Ni39.2-xAl2 high-entropy alloys","authors":"Chengxu Wang ,&nbsp;Lin Zhou ,&nbsp;Zhongli Liu ,&nbsp;Xiangkui Liu","doi":"10.1016/j.intermet.2025.109146","DOIUrl":"10.1016/j.intermet.2025.109146","url":null,"abstract":"<div><div>Here, we successfully synthesized a variety of Fe<sub>49</sub>Cr<sub>x</sub>Co<sub>9.8</sub>Ni<sub>39.2-x</sub>Al<sub>2</sub> (x = 27.4, 28.4, 29.4 at%) eutectic or near-eutectic high-entropy alloys (HEAs) through directly casting. As the Cr content increases from 27.4 at% to 29.4 at%, the volume fraction of FCC phase shows a gradual decreasing trend, while the BCC phase demonstrates a gradual increasing trend. The studied HEAs display outstanding mechanical properties within a specific composition range, surpassing many other eutectic HEAs (EHEAs). Particularly, the as-cast Fe<sub>49</sub>Cr<sub>28.4</sub>Co<sub>9.8</sub>Ni<sub>10.8</sub>Al<sub>2</sub> HEA presents a duplex eutectic microstructure and exhibits remarkable mechanical performance. Specifically, the yield strength and the ultimate tensile strength reach 632 MPa and 823 MPa. And the fracture elongation maintains 25.1 %. Such outstanding mechanical properties primarily due to grain boundary strengthening, phase interface strengthening and precipitation strengthening. The design strategy offers promising insights for the design of high-performance alloys.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"190 ","pages":"Article 109146"},"PeriodicalIF":4.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145897999","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
Composition-dependent design rules for BCC phase stability in AlCoCrFeNi high-entropy Alloys: Insights from an integrated DFT–MD–ML framework AlCoCrFeNi高熵合金中BCC相稳定性的成分依赖设计规则:来自集成DFT-MD-ML框架的见解
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-05 DOI: 10.1016/j.intermet.2025.109143
Dong-Yeh Wu , Shin-Pon Ju , Che-Hsin Lin , Bo-Shiuan Li , Pin-Xiang Huang
The prediction of phase stability in multi-principal-element alloys remains a critical challenge in physical metallurgy. Here, we establish quantitative design rules for body-centered cubic (BCC) phase stability in AlCoCrFeNi high-entropy alloys through a fully computational approach that integrates density functional theory (DFT), deep learning potential (DLP), molecular dynamics (MD), and machine learning (ML). Using a curated dataset of over 1400 alloy compositions, our trained models achieve a validation accuracy of ∼88 % and an external test-set AUC above 0.94. The resulting stability maps reveal empirical composition windows—namely, Al + Cr ≥ 0.30, Co + Ni ≤ 0.30, and total concentration 0.45 ≤ x ≤ 0.60—that consistently promote BCC formation. These trends are consistent with reported experimental phase observations in Al–Co–Cr–Fe–Ni systems, thereby bridging computational prediction with metallurgical design. Our results provide not only an efficient route to accelerate alloy exploration but also physically interpretable rules that advance fundamental understanding of phase stability in high-entropy intermetallic systems.
多主元素合金的相稳定性预测一直是物理冶金领域的一个重大挑战。本文采用密度泛函理论(DFT)、深度学习势(DLP)、分子动力学(MD)和机器学习(ML)相结合的全计算方法,建立了AlCoCrFeNi高熵合金体心立方(BCC)相稳定性的定量设计规则。使用超过1400种合金成分的精选数据集,我们训练的模型实现了~ 88%的验证精度和超过0.94的外部测试集AUC。结果表明,Al + Cr≥0.30,Co + Ni≤0.30,总浓度0.45≤x≤0.60的经验组成窗口持续促进BCC的形成。这些趋势与Al-Co-Cr-Fe-Ni体系的实验相观察结果一致,从而将计算预测与冶金设计联系起来。我们的研究结果不仅为加速合金勘探提供了有效途径,而且还提供了物理解释规则,促进了对高熵金属间体系相稳定性的基本理解。
{"title":"Composition-dependent design rules for BCC phase stability in AlCoCrFeNi high-entropy Alloys: Insights from an integrated DFT–MD–ML framework","authors":"Dong-Yeh Wu ,&nbsp;Shin-Pon Ju ,&nbsp;Che-Hsin Lin ,&nbsp;Bo-Shiuan Li ,&nbsp;Pin-Xiang Huang","doi":"10.1016/j.intermet.2025.109143","DOIUrl":"10.1016/j.intermet.2025.109143","url":null,"abstract":"<div><div>The prediction of phase stability in multi-principal-element alloys remains a critical challenge in physical metallurgy. Here, we establish quantitative design rules for body-centered cubic (BCC) phase stability in AlCoCrFeNi high-entropy alloys through a fully computational approach that integrates density functional theory (DFT), deep learning potential (DLP), molecular dynamics (MD), and machine learning (ML). Using a curated dataset of over 1400 alloy compositions, our trained models achieve a validation accuracy of ∼88 % and an external test-set AUC above 0.94. The resulting stability maps reveal empirical composition windows—namely, Al + Cr ≥ 0.30, Co + Ni ≤ 0.30, and total concentration 0.45 ≤ x ≤ 0.60—that consistently promote BCC formation. These trends are consistent with reported experimental phase observations in Al–Co–Cr–Fe–Ni systems, thereby bridging computational prediction with metallurgical design. Our results provide not only an efficient route to accelerate alloy exploration but also physically interpretable rules that advance fundamental understanding of phase stability in high-entropy intermetallic systems.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"190 ","pages":"Article 109143"},"PeriodicalIF":4.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145898000","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
Irradiation tolerance of amorphous AlCrTiNbSi high-entropy alloy coatings 非晶AlCrTiNbSi高熵合金涂层的辐照耐受性
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-03 DOI: 10.1016/j.intermet.2026.109147
Juying Wu , Jian Yang , Yu Wang , Jijun Yang
The irradiation tolerance of amorphous AlCrTiNbSi high-entropy alloy coatings under 6 MeV Au2+ ions irradiation was studied. After irradiation, the coatings still maintained a complete amorphous phase structure, and the surface morphology became smoother. Slight hardness softening was observed under RT-irradiation, but significant hardness hardening was observed under 400 °C-irradiation. XRD results indicated that irradiation would introduce excessive free volume and destroy the short-range order in amorphous coatings. While increased temperature would induce atomic structural relaxation and consume abundant free volume. In addition, the excessive free volume introduced by irradiation contributed to the nucleation and growth of the voids, resulting in larger void size and density inside the RT-irradiated coating. With the increase of temperature, the mobility of FV was further enhanced, and more voids with small size encountered and merged with each other. As a result, the void size increased, but the void density decreased. Our results help to understand the mechanism of the irradiation effect in amorphous high-entropy alloy coatings.
研究了非晶态AlCrTiNbSi高熵合金涂层在6 MeV Au2+离子辐照下的辐照耐受性。辐照后涂层仍保持完整的非晶态相结构,表面形貌更加光滑。在rt -辐照下观察到轻微的硬度软化,但在400℃辐照下观察到明显的硬度硬化。XRD结果表明,辐照会引入过多的自由体积,破坏非晶涂层的短程有序。而温度升高会引起原子结构松弛,消耗大量的自由体积。此外,辐射引入的过多的自由体积有助于孔洞的成核和生长,导致rt辐照涂层内部的孔洞尺寸和密度增大。随着温度的升高,FV的迁移率进一步增强,更多的小尺寸空隙相遇并相互融合。结果表明,孔洞尺寸增大,但孔洞密度减小。研究结果有助于了解非晶高熵合金涂层辐照效应的机理。
{"title":"Irradiation tolerance of amorphous AlCrTiNbSi high-entropy alloy coatings","authors":"Juying Wu ,&nbsp;Jian Yang ,&nbsp;Yu Wang ,&nbsp;Jijun Yang","doi":"10.1016/j.intermet.2026.109147","DOIUrl":"10.1016/j.intermet.2026.109147","url":null,"abstract":"<div><div>The irradiation tolerance of amorphous AlCrTiNbSi high-entropy alloy coatings under 6 MeV Au<sup>2+</sup> ions irradiation was studied. After irradiation, the coatings still maintained a complete amorphous phase structure, and the surface morphology became smoother. Slight hardness softening was observed under RT-irradiation, but significant hardness hardening was observed under 400 °C-irradiation. XRD results indicated that irradiation would introduce excessive free volume and destroy the short-range order in amorphous coatings. While increased temperature would induce atomic structural relaxation and consume abundant free volume. In addition, the excessive free volume introduced by irradiation contributed to the nucleation and growth of the voids, resulting in larger void size and density inside the RT-irradiated coating. With the increase of temperature, the mobility of FV was further enhanced, and more voids with small size encountered and merged with each other. As a result, the void size increased, but the void density decreased. Our results help to understand the mechanism of the irradiation effect in amorphous high-entropy alloy coatings.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"189 ","pages":"Article 109147"},"PeriodicalIF":4.8,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145920854","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
Microstructure evolution, mechanical properties and wear resistance of Fe based bulk metallic glass consolidated via spark plasma sintering 火花等离子烧结固结铁基大块金属玻璃的显微组织演变、力学性能和耐磨性
IF 4.8 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-01 DOI: 10.1016/j.intermet.2025.109145
M.R. Rezaei , R. Nazemnezhad , H. Vafaeenezhad , A. Fazli Sostani , A. Moradi Koopai
This study examines how spark plasma sintering (SPS) temperature and heating rate (in the presence of zirconium element) affect the densification behavior, microstructure, mechanical properties, and tribological behavior of Fe75Si15B5Zr5 metallic glass. Sintering took place in the supercooled liquid region of the metallic glass powder. The Archimedes method measured densification behavior. Scanning electron microscopy (SEM) provided detailed microstructural information and allowed qualitative evaluation of fracture toughness. X-ray diffraction handled phase analysis and quantified crystallization in the amorphous phase. Ball-on-disk wear testing evaluated tribological behavior, and Vickers microhardness testing assessed mechanical properties. Results revealed that higher sintering temperature increased both the crystallization degree of the amorphous phase and the densification rate. In contrast, heating rate produced mixed effects on crystallization and densification. The sample sintered at the highest temperature with the lowest heating rate exhibited the best fracture resistance and achieved the highest microhardness value of 1096 HV1. Across all samples, delamination of the tribological oxide layer was determined as the main wear mechanism.
本研究考察了火花等离子烧结(SPS)温度和加热速率(在锆元素存在的情况下)对Fe75Si15B5Zr5金属玻璃的致密化行为、微观结构、力学性能和摩擦学行为的影响。烧结发生在金属玻璃粉末的过冷液区。阿基米德方法测量致密化行为。扫描电子显微镜(SEM)提供了详细的微观结构信息,并允许定性评价断裂韧性。x射线衍射处理物相分析和非晶相的定量结晶。球盘磨损测试评估摩擦学行为,维氏显微硬度测试评估机械性能。结果表明,烧结温度越高,非晶相的结晶程度越高,致密化速度越快。加热速率对结晶和致密化的影响是混合的。在最高温度和最低加热速率下烧结的试样具有最佳的抗断裂性能,显微硬度达到最高的1096 HV1。在所有样品中,摩擦学氧化层的分层被确定为主要的磨损机制。
{"title":"Microstructure evolution, mechanical properties and wear resistance of Fe based bulk metallic glass consolidated via spark plasma sintering","authors":"M.R. Rezaei ,&nbsp;R. Nazemnezhad ,&nbsp;H. Vafaeenezhad ,&nbsp;A. Fazli Sostani ,&nbsp;A. Moradi Koopai","doi":"10.1016/j.intermet.2025.109145","DOIUrl":"10.1016/j.intermet.2025.109145","url":null,"abstract":"<div><div>This study examines how spark plasma sintering (SPS) temperature and heating rate (in the presence of zirconium element) affect the densification behavior, microstructure, mechanical properties, and tribological behavior of Fe<sub>75</sub>Si<sub>15</sub>B<sub>5</sub>Zr<sub>5</sub> metallic glass. Sintering took place in the supercooled liquid region of the metallic glass powder. The Archimedes method measured densification behavior. Scanning electron microscopy (SEM) provided detailed microstructural information and allowed qualitative evaluation of fracture toughness. X-ray diffraction handled phase analysis and quantified crystallization in the amorphous phase. Ball-on-disk wear testing evaluated tribological behavior, and Vickers microhardness testing assessed mechanical properties. Results revealed that higher sintering temperature increased both the crystallization degree of the amorphous phase and the densification rate. In contrast, heating rate produced mixed effects on crystallization and densification. The sample sintered at the highest temperature with the lowest heating rate exhibited the best fracture resistance and achieved the highest microhardness value of 1096 HV1. Across all samples, delamination of the tribological oxide layer was determined as the main wear mechanism.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"189 ","pages":"Article 109145"},"PeriodicalIF":4.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880136","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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Intermetallics
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