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Cyclic deformation-induced stabilization and damping mechanisms in Aluminum nanofoam; A molecular dynamics study 纳米泡沫铝循环变形稳定化及阻尼机理研究分子动力学研究
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-24 DOI: 10.1016/j.actamat.2026.122157
A. Rezaei Sameti, M.R. Vafaei Sefti, A.R. Khoei
The unique properties of nanoporous aluminum foams include high surface area, low density, and excellent mechanical properties that extend their use in many industrial applications, including aerospace, energy absorption, catalysis, and biomedical devices. In the present paper, the damping characteristics and mechanical behavior of aluminum nanofoam under cyclic deformation are investigated using molecular dynamics simulations. The initial structures, with relative densities of 40%, 50%, and 60%, are generated through Voronoi tessellation to create a nanoporous configuration. After stabilization under controlled environmental conditions, cyclic loading is applied at strain peaks ranging from 1% to 6%. Variations of several mechanical properties, such as hysteresis energy, elastic modulus, damping ratio, residual strain, and residual stress are evaluated under the cyclic loading conditions. Evaluation of stressstrain graphs and radial distribution function are also presented to elucidate the deformation mechanisms in the nanofoam. The results also point out the role of relative density and strain amplitude in energy dissipation, elastic modulus evolution, and residual strain stabilization. The energy dissipation and damping ratio are higher for the lower-density nanofoams with more pronounced plastic deformation and pore collapse, while higher-density nanofoams showed greater structural stability with reduced sensitivity to cyclic loading. In addition, the trend in the damping ratio and elastic modulus confirms the high potential of aluminum nanofoam in effective vibration damping and energy absorption.
纳米多孔泡沫铝的独特性能包括高表面积、低密度和优异的机械性能,这些特性扩展了它们在许多工业应用中的应用,包括航空航天、能量吸收、催化和生物医学设备。本文采用分子动力学方法研究了循环变形作用下纳米泡沫铝的阻尼特性和力学行为。初始结构,相对密度为40%,50%和60%,通过Voronoi镶嵌产生,以创建纳米多孔结构。在受控环境条件下稳定后,在应变峰值范围为1%至6%时进行循环加载。在循环加载条件下,评估了几种力学性能的变化,如滞后能、弹性模量、阻尼比、残余应变和残余应力。通过应力-应变图和径向分布函数的评价来阐明纳米泡沫的变形机制。结果还指出了相对密度和应变幅值对能量耗散、弹性模量演化和残余应变稳定的影响。低密度纳米泡沫的能量耗散比和阻尼比较高,塑性变形和孔隙破裂更为明显,而高密度纳米泡沫的结构稳定性较好,对循环荷载的敏感性较低。此外,阻尼比和弹性模量的变化趋势证实了纳米泡沫铝在有效减振和吸能方面的巨大潜力。
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引用次数: 0
Scaling kinetic Monte-Carlo simulations of grain growth with combined convolutional and graph neural networks 结合卷积神经网络和图神经网络的晶粒生长动力学蒙特卡罗模拟
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-23 DOI: 10.1016/j.actamat.2026.122153
Zhihui Tian, Ethan Suwandi, Tomas Oppelstrup, Vasily V. Bulatov, Joel B. Harley, Fei Zhou
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引用次数: 0
Deformation mechanisms causing segmented chip formation when turning STA Ti-6Al-4V: part II – adiabatic β transformation and superplastic dynamic recrystallization STA Ti-6Al-4V车削时切屑形成的变形机制:第二部分-绝热β相变和超塑性动态再结晶
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-23 DOI: 10.1016/j.actamat.2026.122154
Jiawei Lu, Ryan Khawarizmi, Patrick Kwon, Thomas R. Bieler
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引用次数: 0
Ductilizing refractory high-entropy superalloy via planar-slip fission 用平面滑移裂变法制备难熔高熵高温合金
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-23 DOI: 10.1016/j.actamat.2026.122155
Hong-Yi Li, Tong Li, Fuhua Cao, Yuanyuan Tan, Yan Chen, Haiying Wang, Lan-Hong Dai
Refractory high-entropy alloys (RHEAs) show considerable promise for high-temperature structural applications. However, the poor room-temperature ductility severely limits their practical engineering applications. Here, we demonstrate nanoscale B2 chemical-order domain (COD) tuning strategy that enables Al-Ti-Zr-Nb refractory high-entropy superalloy to achieve uniform tensile plasticity of 20.1% and yield strength of 1,010 MPa. A high density of CODs effectively hinders dislocation motion, and triggers a unique dislocation multiplication driven by double cross-slip. These multiplied dislocations advance into the planar slip bands, forming entanglements with pre-existing dislocations. This enhances the glide resistance for subsequent dislocations, forcing them to transition onto higher-order slip planes via cross-slip. Notably, the fission of the planar slip bands halts the original slip plane softening process. Furthermore, cross-slip-induced dislocations interact with those on adjacent slip planes, initiating chain reactions. This dislocation activity, akin to a cascade of falling dominoes, propagates plastic deformation into underformed regions, thereby mitigating stress concentration. This strategy provides a viable ductilization strategy for RHEAs, facilitating their deployment in structural applications.
耐火高熵合金(RHEAs)在高温结构应用中具有广阔的前景。然而,其较差的室温延展性严重限制了其实际工程应用。在这里,我们展示了纳米级B2化学有序畴(COD)调谐策略,使Al-Ti-Zr-Nb耐火高熵高温合金达到20.1%的均匀拉伸塑性和1010 MPa的屈服强度。高密度的CODs有效地抑制了位错的运动,并引发了由双交叉滑移驱动的独特位错倍增。这些多重位错进入平面滑移带,与先前的位错形成缠结。这增强了后续位错的滑动阻力,迫使它们通过交叉滑移过渡到高阶滑移面上。值得注意的是,平面滑动带的裂变停止了原来的滑动面软化过程。此外,交叉滑移引起的位错与相邻滑移面上的位错相互作用,引发连锁反应。这种位错活动类似于一连串倒下的多米诺骨牌,将塑性变形传播到欠成形区域,从而减轻应力集中。该策略为rhea提供了一种可行的延展性策略,促进了它们在结构应用中的部署。
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引用次数: 0
Strength of screw dislocations in BCC non-dilute and high-entropy alloys BCC非稀高熵合金螺位错强度研究
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-23 DOI: 10.1016/j.actamat.2026.122139
Francesco Maresca, Alireza Ghafarollahi, William A. Curtin
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引用次数: 0
Electric-Field-Induced Stepwise Switching in Ferroelectric-Antiferroelectric Transition 铁电-反铁电跃迁中的电场感应逐步开关
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-23 DOI: 10.1016/j.actamat.2026.122152
Ke Xu, Xiaoming Shi, Letao Yang, Rongzhen Gao, Shouzhe Dong, Huayu Yang, Jing Wang, Houbing Huang
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引用次数: 0
Grain-boundary precipitation architected hard-shell heterostructure achieves extraordinary strain hardening in high-entropy alloys 在高熵合金中,晶界析出的硬壳异质结构实现了超常的应变硬化
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-21 DOI: 10.1016/j.actamat.2026.122151
Liang Wang, Wenjun Lu, Xutao Wang, Linjing Wang, Wenqi Guo, Yaojian Liang, Ke Jin, Benpeng Wang, Yunkai Li, Yang Ren, Xiaolei Wu, Yunfei Xue
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引用次数: 0
Oxide-induced fast densification in W alloys W合金的氧化致快速致密化
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-20 DOI: 10.1016/j.actamat.2026.122146
Fengsong Fan, Sijia Liu, Jie Wang, Haifeng Xu, Huihuang Song, Qiang Chen, Haoyang Wu, Deyin Zhang, Baorui Jia, Xuanhui Qu, Mingli Qin
Fine-grained microstructures are essential for achieving high strength in metallic polycrystals, and oxide dispersion is an effective strategy to suppress grain coarsening. However, during sintering, oxide-induced grain boundary (GB) pinning is often accompanied by sluggish densification, as both processes are thermally activated. Herein, we establish a correlation between the intrinsic growth behavior of second-phase oxides (Al, Ce, La, Zr) and the sintering kinetics of oxide-dispersion-strengthened W (ODS-W) alloys through experiments and first-principles calculations. A nearly linear relationship is revealed between the apparent sintering activation energy and oxide growth mobility. In contrast to the conventional view that second-phase particles inhibit diffusion and densification, as observed in W-La2O3 and W-CeO2 alloys, Al- or Zr-oxide-strengthened W alloys display a strikingly opposite effect, promoting sintering and achieving high relative densities (∼ 95 %) at a low temperature of ∼ 1500°C. Zr and Al species preferentially exist as atomically dispersed or small-cluster states, which reduce W vacancy formation energies and diffusion barriers, thereby facilitating rapid atomic transport along W GBs during sintering. Accelerated densification leads to ultrafine-grained microstructures (∼300 nm), where the combined effects of grain refinement and oxide dispersion strengthening (ODS) deliver high hardness (740.7 HV) and compressive yield strength (2288.86 MPa), positioning them among the best-performing W alloys reported to date.
细晶组织是金属多晶获得高强度的必要条件,氧化物分散是抑制晶粒粗化的有效策略。然而,在烧结过程中,由于两个过程都是热激活的,氧化物诱导的晶界(GB)钉住通常伴随着缓慢的致密化。本文通过实验和第一性原理计算,建立了第二相氧化物(Al, Ce, La, Zr)的本征生长行为与氧化物弥散强化W (ODS-W)合金烧结动力学之间的相关性。表观烧结活化能与氧化物生长迁移率呈近似线性关系。与在W- la2o3和W- ceo2合金中观察到的第二相颗粒抑制扩散和致密化的传统观点相反,Al或zr -氧化物增强的W合金表现出截然相反的效果,促进烧结并在~ 1500°C的低温下获得较高的相对密度(~ 95%)。Zr和Al优先以原子分散或小簇态存在,这降低了W空位形成能和扩散势垒,从而促进了烧结过程中原子沿W gb的快速输运。加速致密化导致超细晶组织(~ 300 nm),其中晶粒细化和氧化物弥散强化(ODS)的综合作用提供了高硬度(740.7 HV)和抗压屈服强度(2288.86 MPa),使其成为迄今为止报道的性能最好的W合金之一。
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引用次数: 0
Crack susceptibility of novel W-Nb-C alloy for laser beam powder bed fusion additive manufacturing 激光粉末床熔融增材制造新型W-Nb-C合金裂纹敏感性研究
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-20 DOI: 10.1016/j.actamat.2026.122147
Amit Kumar Singh, Priyanka Agrawal, Eric Kusterer, Fredrick N. Michael, Rajiv S. Mishra
Tungsten-based alloys exhibit poor printability during laser beam powder bed fusion (PBF-LB) due to their high crack susceptibility index (CSI) and intrinsic brittleness associated with a high ductile-to-brittle transition temperature, leading to severe solidification cracking in additively manufactured components. Addressing this challenge requires alloy design strategies that reduce crack susceptibility while maintaining the high-temperature capability of tungsten alloys. In this study, two ternary alloys, W–10Nb–xC (x = 0.45 and 1.0 wt.%), were designed using an integrated computational materials engineering (ICME) framework to investigate the role of interstitial carbon in mitigating cracking during PBF-LB processing. The crack susceptibility index was evaluated using CALPHAD-based thermodynamic calculations coupled with heat-transfer and material-flow simulations representative of PBF-LB conditions. A modified back-diffusion treatment was incorporated to account for solute redistribution under the high cooling rates associated with variations in laser scanning speed. Increasing carbon content promotes a higher volume fraction of carbide phases, which is typically expected to increase brittleness and cracking susceptibility. However, CALPHAD-based CSI calculations predict that the lower eutectic alloy (0.45 wt.% C) exhibits higher cracking susceptibility than the 1.0 wt.% C alloy, consistent with experimental observations. The improved printability of the higher-carbon alloy arises from the formation of coarser eutectic structures that enhance liquid backfilling and accommodate tensile strains during solidification. Although both alloys exhibit compressive strengths of ∼1200 MPa at room temperature, the higher fraction of WC and NbC carbides in the 1.0 wt.% C alloy reduces strain relative to 0.45 wt.% C alloy.
钨基合金在激光粉末床熔合过程中,由于其高裂纹敏感性指数(CSI)和高韧脆转变温度相关的固有脆性,导致增材制造部件的严重凝固开裂,导致打印性能差。解决这一挑战需要合金设计策略,以降低裂纹敏感性,同时保持钨合金的高温性能。在这项研究中,使用集成计算材料工程(ICME)框架设计了两种三元合金W-10Nb-xC (x = 0.45和1.0 wt.%),以研究间隙碳在PBF-LB加工过程中减轻开裂的作用。利用基于calphad的热力学计算以及代表PBF-LB条件的传热和物质流动模拟来评估裂纹敏感性指数。采用了一种改进的反扩散处理,以解释在高冷却速率下与激光扫描速度变化相关的溶质再分布。增加碳含量会增加碳化物相的体积分数,这通常会增加脆性和开裂敏感性。然而,基于calphad的CSI计算预测,低共晶合金(0.45 wt.% C)比1.0 wt.% C的合金具有更高的开裂敏感性,这与实验观察结果一致。高碳合金的可印刷性的提高是由于形成了更粗的共晶结构,增强了液体的回填性,并在凝固过程中适应了拉伸应变。尽管两种合金在室温下的抗压强度都达到了~ 1200mpa,但与0.45 wt.% C合金相比,1.0 wt.% C合金中WC和NbC碳化物的含量较高,从而降低了应变。
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引用次数: 0
Synergistic Optimization of Electrical and Thermal Transport in Mg3+δ(Sb, Bi)2 through Ga-Modified Grain Boundaries 通过ga修饰晶界优化Mg3+δ(Sb, Bi)2的电迁移和热迁移
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-03-19 DOI: 10.1016/j.actamat.2026.122143
Zhengniu Pan, Sijing Zhu, Yi Wang, Zhen Fan, Jisheng Liang, Shiyuan Zhao, Jun-Liang Chen, Zhongwei Zhang, Zhixiang Zhang, Qi Zhou, Jie Gao, Huaizhou Zhao, Lei Miao
The n-type Mg3+δ(Sb,Bi)2‐based system has recently emerged as a breakthrough class of thermoelectric (TE) materials, drawing considerable interest for its eco‐friendly composition and potential to replace conventional commercial counterparts. However, the precise regulation of grain boundaries in Mg-based materials—akin to wielding an accurate scalpel—so as to extremely optimize thermoelectric performance and device properties remains ill-defined. In this study, the incorporation of Ga into the Mg3(Sb,Bi)2 matrix via high‐energy ball milling (HBM) and spark plasma sintering (SPS) yielded an ultralow lattice thermal conductivity of 0.41 W m-1 K-1 at 300 K, a superior figure of merit (ZT) exceeding 1.84 at 673 K, and a high average ZT (ZTavg) of 1.55 across 300—773 K. The lattice thermal conductivity of Ga‐modified Mg3+δ(Sb,Bi)2 is markedly reduced over the entire temperature range, primarily due to the enhanced Kapitza thermal resistivity (ρKapitza) resulting from the introduction of a liquid‐like phase at grain boundaries (GBs), which strengthens phonon scattering. while, Ohmic-like metal–semiconductor junctions form at the interfaces between the Ga/Bi secondary phases and the Mg3+δ(Sb,Bi)2 matrix lead to superior power factor. The high performance of Ga‐Mg3+δ(Sb,Bi)2 enabled a two‐pair module based on Mg3.2Ga0.04Sb1.5Bi0.49Te0.01/ MgAgSb to achieve a conversion efficiency (η) of ∼6.0% at ΔT = 300 K. As a result, this work demonstrates significant theoretical and practical value in areas such as thermal management and thermoelectric material design.
n型Mg3+δ(Sb,Bi)2 -基系统最近成为热电(TE)材料的突破性类别,因其生态友好的成分和取代传统商业同类材料的潜力而引起了相当大的兴趣。然而,精确调节镁基材料的晶界——类似于使用精确的手术刀——以极大地优化热电性能和器件性能仍然不明确。在这项研究中,通过高能球磨(HBM)和火花等离子烧结(SPS)将Ga掺入Mg3(Sb,Bi)2基体中,在300 K时获得了0.41 W m-1 K-1的超低晶格导热系数,在673 K时获得了超过1.84的优异性能系数(ZT),在300 - 773 K时获得了1.55的高平均ZT (ZTavg)。在整个温度范围内,Ga修饰的Mg3+δ(Sb,Bi)2的晶格导热系数显著降低,这主要是由于晶界(GBs)处引入类液相导致Kapitza热电阻率(ρKapitza)增强,从而增强了声子散射。而在Ga/Bi二次相与Mg3+δ(Sb,Bi)2基体的界面处形成欧姆类金属-半导体结,具有优越的功率因数。Ga‐Mg3+δ(Sb,Bi)2的高性能使基于Mg3.2Ga0.04Sb1.5Bi0.49Te0.01/ MgAgSb的两对模块在ΔT = 300 K下实现了约6.0%的转换效率(η)。因此,这项工作在热管理和热电材料设计等领域展示了重要的理论和实践价值。
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引用次数: 0
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