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A novel low-cost medium entropy alloys with excellent mechanical properties via multiple strengthening mechanisms 一种新型低成本中等熵合金,通过多重强化机制实现优异的机械性能
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-12 DOI: 10.1016/j.intermet.2024.108329
Na Li , Shilin Feng , Shugang Sun , Ran Wei

The microstructure and tensile mechanical properties of novel FeNiCrAlxTiy medium-entropy alloys (MEAs) were investigated. The results showed that the microstructure of the MEAs undergoes a transformation from FCC single-phase to FCC + BCC dual-phase with increasing Ti and Al content. The addition of Ti and Al significantly increases the strength while maintaining appropriate ductility. Specifically, the (FeNiCr)94Ti2Al4 exhibits excellent combinations of yield strength (∼1.2 GPa and ∼1.5 GPa) and tensile ductility (13 % and 19 %) at both 298 K and 77 K. Microstructural analysis reveals that the excellent cryogenic mechanical properties are attributed to the co-existing multiple strengthening mechanisms. This work provides a simple route for designing low-cost MEAs with excellent cryogenic tensile properties.

研究了新型 FeNiCrAlxTiy 中熵合金(MEAs)的微观结构和拉伸机械性能。结果表明,随着钛和铝含量的增加,MEA 的微观结构发生了从 FCC 单相到 FCC + BCC 双相的转变。在保持适当延展性的同时,钛和铝的添加大大提高了强度。具体而言,(FeNiCr)94Ti2Al4 在 298 K 和 77 K 条件下均表现出优异的屈服强度(1.2 GPa 和 1.5 GPa)和拉伸延展性(13 % 和 19 %)组合。微结构分析表明,优异的低温机械性能归功于同时存在的多重强化机制。这项工作为设计具有优异低温拉伸性能的低成本 MEA 提供了一条简单的途径。
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引用次数: 0
Micro-structures and dry sliding wear properties of novel AlCrFeNiMo0.5-x(WC) high entropy alloy-ceramic composite coatings 新型 AlCrFeNiMo0.5-x(WC)高熵合金陶瓷复合涂层的微观结构和干滑动磨损性能
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-11 DOI: 10.1016/j.intermet.2024.108328
Hui Liang , Jinxin Hou , Xiaocong Li , Li Jiang , Zhiqiang Cao

Based on the problems of micro defects (cracks, pores, etc.), uneven distribution of strengthening particles, and poor bonding between strengthening particles and metal matrix in practical engineering applications, the new AlCrFeNiMo0.5-x(WC) (x = 0, 5, 15, 30 wt%) composite coatings have been designed, and further prepared using laser cladding. Their micro-structures, micro-hardness and dry sliding wear properties were deeply explored. They exhibited the dendritic morphologies and consisted of BCC1, BCC2, and carbide phases. The AlCrFeNiMo0.5-30 wt%(WC) coating had the highest hardness (772 HV), which was approximately 5 times that of Q235 steel substrate. With the increase of WC content, dry sliding wear properties showed an increasing trend, that is, AlCrFeNiMo0.5-30 wt%(WC) coating had the lowest friction coefficient (0.50) and wear rate (9.23 × 10−6 mm3/(N · m)), exhibiting excellent tribological properties, which was attributed to the coupling effect of hard carbide and ductile BCC phases. It would be a promising wear-resistant coating material under dry sliding environment. This study not only has significant theoretical significance for understanding the failure patterns and performance evolution of new high entropy alloy/WC composite coating materials in dry sliding environments, but also demonstrates important value for expanding the application of new high entropy alloy/WC composite coating materials in practical engineering.

针对实际工程应用中存在的微缺陷(裂纹、气孔等)、强化颗粒分布不均匀、强化颗粒与金属基体结合力差等问题,设计了新型 AlCrFeNiMo0.5-x(WC)(x = 0、5、15、30 wt%)复合涂层,并进一步采用激光熔覆技术制备了涂层。对它们的微观结构、微观硬度和干滑动磨损性能进行了深入研究。它们呈现树枝状形态,由 BCC1、BCC2 和碳化物相组成。AlCrFeNiMo0.5-30 wt%(WC)涂层的硬度最高(772 HV),约为 Q235 钢基体的 5 倍。随着 WC 含量的增加,干滑动磨损性能呈上升趋势,即 AlCrFeNiMo0.5-30 wt%(WC)涂层的摩擦系数(0.50)和磨损率(9.23 × 10-6 mm3/(N - m))最低,表现出优异的摩擦学性能,这归功于硬质合金相和韧性 BCC 相的耦合效应。在干燥滑动环境下,它将是一种很有前途的耐磨涂层材料。该研究不仅对理解新型高熵合金/WC 复合涂层材料在干燥滑动环境下的失效模式和性能演变具有重要的理论意义,而且对拓展新型高熵合金/WC 复合涂层材料在实际工程中的应用具有重要价值。
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引用次数: 0
Direct observation and characterization of a novel long period stacking ordered phase in GH4169 alloy 直接观察和表征 GH4169 合金中的新型长周期堆叠有序相
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-11 DOI: 10.1016/j.intermet.2024.108326
Fei Liu , Chenghao Zhang , Chunwang Zhao , Huimin Xie , Xiaohu Hou

As is widely recognized, the Long Period Stacking Ordered (LPSO) phase is an important strengthening phase in the rare earth magnesium alloys. The LPSO phase not only enhances the strength of the alloy, but also improves its plasticity, thereby effectively addressing the strength-ductility trade-off phenomenon. Therefore, the preparation of metallic materials containing LPSO phase provides a new idea for designing a new generation of high-strength and high-toughness alloys. In present study, A novel nano-sized LPSO phase is observed and characterized for the first time in GH4169 nickel-based alloy. The results show that the stacking sequence of the LPSO phase is ABCBCBA, which indicates that this LPSO phase has a 6H structure. Meanwhile, the orientation relationships between LPSO phase and the Ni matrix are (11–1)γ//(0006)LPSO and [011]γ//[2-1-10]LPSO.

众所周知,长周期有序堆积相(LPSO)是稀土镁合金中的重要强化相。LPSO 相不仅能提高合金的强度,还能改善合金的塑性,从而有效解决强度-电导率权衡现象。因此,制备含有 LPSO 相的金属材料为设计新一代高强度、高韧性合金提供了新思路。本研究首次在 GH4169 镍基合金中观察并表征了一种新型纳米级 LPSO 相。结果表明,LPSO 相的堆积序列为 ABCBCBA,表明该 LPSO 相具有 6H 结构。同时,LPSO 相与镍基体之间的取向关系为 (11-1)γ//(0006)LPSO 和 [011]γ//[2-1-10]LPSO。
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引用次数: 0
Nanoindentation creep mechanism of gradient ultrafine lamellar γ+Ni5Zr eutectic using electromagnetic levitation coupled with fall casting 利用电磁悬浮和坠落铸造对梯度超细片状γ+Ni5Zr 共晶进行纳米压痕蠕变机理研究
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-08 DOI: 10.1016/j.intermet.2024.108322
P.F. Hui, H.R. Li, L.Y. Li, Y. Ruan

A quaternary Ni50Fe20Cr20Zr10 eutectic alloy was designed based on the Ni–Fe–Cr alloy, and the gradient ultrafine lamellar γ+Ni5Zr eutectic was achieved by means of electromagnetic levitation coupled with fall casting (EML-FC). The temperature field, the process of interface migration, microstructural characteristics and the nanoindentation creep property of the alloy were systematically analyzed. During the rapid solidification, since the conical surface served as the main heat dissipation channel, the solid-liquid interface moved from the conical surface towards the top of the cone axis. The gradual decrease in cooling rate from 105 to 103 K s−1 along this direction led to the formation of the gradient ultrafine lamellar γ + Ni5Zr eutectic with the size from 59 ± 12 to 140 ± 36 nm. The nanoindentation creep behavior and mechanism were analyzed by estimating the strain rate sensitivity and activation volume. As the interlamellar spacing of the eutectic decreased, the nanohardness and creep resistance of the alloy gradually increased owing to an increase in grain boundary density and the enhancement of coupling effect between dislocation and grain boundary. In addition, the creep behavior of alloy was sensitive to the loading rate. Increasing the loading rate led to an increase in strain rate sensitivity from 7.69 × 10−3 to 18.89 × 10−3 and a decrease in activation volume from 29 to 12 b3. This special eutectic structure and its improved nanohardness and creep resistance properties offered a potential opportunity to explore a new generation of alloys for the hot-end components of 972 K ultra-supercritical fossil-fired power plants.

在Ni-Fe-Cr合金的基础上设计了四元Ni50Fe20Cr20Zr10共晶合金,并通过电磁悬浮耦合落铸(EML-FC)实现了梯度超细层状γ+Ni5Zr共晶。系统分析了合金的温度场、界面迁移过程、微观结构特征和纳米压痕蠕变特性。在快速凝固过程中,由于锥面是主要的散热通道,固液界面从锥面向锥轴顶部移动。沿着这一方向,冷却速率从 105 K s-1 逐渐降低到 103 K s-1,从而形成了梯度超细片状γ + Ni5Zr 共晶,其尺寸从 59 ± 12 纳米到 140 ± 36 纳米不等。通过估算应变速率敏感性和活化体积,分析了纳米压痕蠕变行为和机理。随着共晶层间距的减小,合金的纳米硬度和抗蠕变性逐渐增加,这是由于晶界密度的增加以及位错与晶界之间耦合效应的增强。此外,合金的蠕变行为对加载速率也很敏感。加载速率的增加导致应变速率敏感性从 7.69 × 10-3 增加到 18.89 × 10-3,活化体积从 29 b3 减少到 12 b3。这种特殊的共晶结构及其改进的纳米硬度和抗蠕变性能为探索 972 K 超超临界化石燃料发电厂热端部件的新一代合金提供了潜在的机会。
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引用次数: 0
Simulation-assisted parameter optimization and tribological behavior of graphene reinforced IN718 matrix composite prepared by SLM 通过 SLM 制备的石墨烯增强 IN718 基复合材料的仿真辅助参数优化和摩擦学行为
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-06 DOI: 10.1016/j.intermet.2024.108307
Yang Chu , Haichuan Shi , Peilei Zhang , Zhishui Yu , Hua Yan , Qinghua Lu , Shijie Song , Kaichang Yu

To enhance the wear resistance of nickel-based superalloys and broaden their applications, we investigated the microstructural organization and wear properties of IN718 composites reinforced with graphene nanoparticles fabricated through selective laser melting. The optimal parameters for printing were obtained by combining experiments and simulations, and their wear patterns were subsequently explored at different sliding speeds (250–350 r/min) and loads (4N–8N). Based on the composite TEM images combined with experiments, it was found that the homogeneous dispersion of graphene nanoparticles in the 3D-printed GNPs/IN718 composites acted as dislocation reinforcement and load reinforcement. The average microhardness of the GNPs/IN718 composites increased by 24.2 % compared to the IN718 alloy. In the friction test, GNPs acts as a lubricating phase, resulting in a significant increase in the friction wear performance of the composite. The average coefficient of friction decreased by 33.8 % and the wear rate decreased by 51.3 %. The wear state of the composites change from abrasive wear to delamination wear and a combination of delamination wear and oxidative wear as the speed and load are increased, respectively. This paper provides potential guidance for further improving the wear performance of additively manufactured nickel-based superalloys.

为了提高镍基超合金的耐磨性并拓宽其应用领域,我们研究了通过选择性激光熔融技术制造的石墨烯纳米颗粒增强 IN718 复合材料的微观结构组织和磨损性能。通过实验和模拟相结合的方法获得了打印的最佳参数,随后在不同的滑动速度(250-350 r/min)和载荷(4N-8N)下探索了其磨损模式。根据复合材料的 TEM 图像并结合实验发现,石墨烯纳米颗粒在 3D 打印的 GNPs/IN718 复合材料中均匀分散,起到了位错强化和负载强化的作用。与 IN718 合金相比,GNPs/IN718 复合材料的平均显微硬度提高了 24.2%。在摩擦试验中,GNPs 起到了润滑相的作用,从而显著提高了复合材料的摩擦磨损性能。平均摩擦系数降低了 33.8%,磨损率降低了 51.3%。随着速度和载荷的增加,复合材料的磨损状态分别从磨料磨损变为分层磨损以及分层磨损和氧化磨损的组合。本文为进一步提高添加式制造的镍基超合金的磨损性能提供了潜在的指导。
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引用次数: 0
Coercivity enhancement and microstructure optimization of Nd-Fe-Co-B magnets by Dy70Al10Cu20 grain boundary diffusion 通过 Dy70Al10Cu20 晶界扩散提高 Nd-Fe-Co-B 磁体的矫顽力并优化其微观结构
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-06 DOI: 10.1016/j.intermet.2024.108325
Jing Liu , Jiateng Zhang , Jiyuan Xu , Yanqiu Xiong , Ruiyang Meng , Shengzhi Dong

The effect of grain boundary diffusion on the magnetic properties and microstructure of Nd-Fe-Co-B sintered magnets is investigated using Dy70Al10Cu20 alloy as the diffusion source. After the secondary annealing of the Nd-Fe-Co-B sintered magnet (Hcj = 7.94 kOe), its coercivity is substantially increased to 13.10 kOe. Following post-diffusion annealing, the coercivity of the sintered magnet significantly increased to 20.86 kOe. Microstructure analysis revealed that after the second annealing, the main phase grains in the magnet were connected but lacked thin intergranular phases. The distribution of Co was uneven, with an abundance of soft magnetic phases rich in Co, which was not conducive to improving coercivity. After diffusion, Dy formed a shell structure with high magnetic crystal anisotropy on the outer side of the main phase grains, leading to a significant increase in coercivity. Al and Cu entered the interior of the magnet, reducing the melting point of the grain boundary phase and promoting the uniform distribution of Co through the flow of the liquid phase. A large amount of thin continuous intergranular phase is generated inside the magnet, which helps reduce the exchange coupling between hard magnetic grains. The experimental results indicate that the Dy-Al-Cu alloy can effectively enhance the grain boundary structure of Nd-Fe-Co-B magnets, reduce the abundance of Co-rich phases, and improve the coercivity of the magnet.

以 Dy70Al10Cu20 合金为扩散源,研究了晶界扩散对钕铁硼烧结磁体的磁性能和微观结构的影响。Nd-Fe-Co-B 烧结磁体(Hcj = 7.94 kOe)经过二次退火后,其矫顽力大幅提高到 13.10 kOe。后扩散退火后,烧结磁体的矫顽力大幅提高到 20.86 kOe。显微结构分析表明,第二次退火后,磁体中的主相晶粒相连,但缺乏薄的晶间相。Co 的分布不均匀,富含 Co 的软磁相较多,不利于提高矫顽力。扩散后,Dy 在主相晶粒外侧形成了具有高磁晶体各向异性的壳结构,从而显著提高了矫顽力。Al 和 Cu 进入磁体内部,降低了晶界相的熔点,并通过液相流动促进了 Co 的均匀分布。磁体内部产生了大量薄的连续晶间相,有助于降低硬磁性晶粒之间的交换耦合。实验结果表明,Dy-Al-Cu 合金能有效增强钕铁硼磁体的晶界结构,降低富 Co 相的丰度,提高磁体的矫顽力。
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引用次数: 0
Dealloying of Mg-based alloys for production of self-supporting metallic nanostructures 生产自支撑金属纳米结构的镁基合金脱合金技术
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-04 DOI: 10.1016/j.intermet.2024.108308
Jianbin Lin , Zheng Wang , Wenxue Ke , Xin He , Ping Liang , Chi Zhang

Dealloying is a proficient technique in the fabrication of nanostructured metals, particularly nanoporous materials, with promising potential for diverse applications. However, the development of robust and self-standing nanostructured metal foils through dealloying presents significant challenges. By generating an alloy layer on the surface of the metal foil, nanostructures can be generated on the metal foil surface through subsequent dealloying. This approach utilizes the inherent flexibility and ductility of the metal foil to ensure self-support. It also allows for the tailoring of the structure and composition of the dealloyed nanostructured metal by manipulation of the phase constitution in the surface alloy layer. In this study, we report a strategy for generating alloy layers on metal foil surfaces through the thermal evaporation of magnesium (Mg) followed by annealing. Upon dealloying the surface alloy layer, we successfully obtain self-supported nanostructured metal foils. Employing copper (Cu) as an example, we demonstrate that Mg can form a Mg–Cu alloy layer on the surface of a Cu foil, where the control over the alloy layer's phase composition and thickness is achieved by adjusting the annealing duration. Furthermore, we investigated the feasibility of this method on nickel (Ni) substrates, including Ni foils and Ni foams. Moreover, by further functionalizing the resulting nanostructured Ni foil, we transformed it into Ni(OH)2/Ni foil and explored its performance in the electrocatalytic oxygen evolution reaction (OER). The resulting catalyst achieved a current density of 10 mA cm−2 at a potential of only 349 mV in a 1 M KOH solution, exhibiting a Tafel slope of 84.52 mV dec−1. Following 10 h of stability testing, the catalyst exhibited negligible degradation in performance. This study provides a convenient and versatile pathway for preparing self-supported nanostructured metals.

脱合金是一种制造纳米结构金属(尤其是纳米多孔材料)的精湛技术,具有广泛的应用潜力。然而,通过脱合金技术开发坚固且自立的纳米结构金属箔面临着巨大挑战。通过在金属箔表面生成合金层,随后进行脱合金处理,可在金属箔表面生成纳米结构。这种方法利用了金属箔固有的柔韧性和延展性来确保自我支撑。此外,它还可以通过操纵表面合金层中的相构成来定制脱合金纳米结构金属的结构和成分。在本研究中,我们报告了一种通过镁(Mg)的热蒸发和退火在金属箔表面生成合金层的策略。在对表面合金层进行脱合金处理后,我们成功地获得了自支撑纳米结构金属箔。以铜(Cu)为例,我们证明了镁可以在铜箔表面形成镁铜合金层,通过调整退火时间可以控制合金层的相组成和厚度。此外,我们还研究了这种方法在镍(Ni)基底(包括镍箔和镍泡沫)上的可行性。此外,通过进一步对纳米结构镍箔进行功能化,我们将其转化为 Ni(OH)2/Ni 箔,并探索了其在电催化氧进化反应(OER)中的性能。催化剂在 1 M KOH 溶液中的电位仅为 349 mV,电流密度却达到了 10 mA cm-2,塔菲尔斜率为 84.52 mV dec-1。经过 10 个小时的稳定性测试,催化剂的性能退化可以忽略不计。这项研究为制备自支撑纳米结构金属提供了一条便捷而多用途的途径。
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引用次数: 0
Synergistic enhancement of coercivity and thermal stability of nanocrystalline multi-main-phase Nd-Ce-Fe-B magnet via Gd60Y10Cu15Al15 addition 通过添加 Gd60Y10Cu15Al15 协同增强纳米晶多主相 Nd-Ce-Fe-B 磁体的矫顽力和热稳定性
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-03 DOI: 10.1016/j.intermet.2024.108313
X.G. Cui, X. Huang, L.L. Cheng, X. Ge, J.W. Li, C.Y. Cui

Nanocrystalline multi-main-phase (MMP) Nd-Ce-Fe-B magnet can effectively suppress the magnetic dilution effect of Ce. However, its low coercivity and poor thermal stability have not been adequately overcome. In this work, a novel low-melting-point Gd60Y10Cu15Al15 alloy was introduced into MMP Nd-Ce-Fe-B magnet through intergranular addition for simultaneously enhancing its coercivity and thermal stability. The results show that the intrinsic coercivity Hcj is obviously improved, and its maximum increment is ∼12.3 % at 4 wt% Gd60Y10Cu15Al15 alloy. Especially, the increase in Hcj is more significant, and an abnormally increase in the maximum energy product (BH)max occurs at high temperature of 150 °C. Meanwhile, the reversible temperature coefficients of Hcj (β) and Br (α) are improved simultaneously. These findings imply the enhanced thermal stability for the MMP magnet with Gd60Y10Cu15Al15 addition. The microstructural characterizations, compositional analyses and micromagnetic simulations reveal that the competitive effects of the formed non-ferromagnetic grain boundary (GB) phase and Y or Gd diffusion into the main phase lead mainly to a synergistic improvement in the coercivity and thermal stability of the magnet. This work is expected to provide a promising cost-effective approach for developing the high-performance thermally-stable Nd-Ce-Fe-B magnet and explore more possibilities for effective utilization of Y or Gd rare-earth resources.

纳米晶多主相(MMP)钕-铈-芴-B 磁体可有效抑制 Ce 的磁稀释效应。然而,其矫顽力低和热稳定性差的问题尚未得到充分解决。在这项研究中,通过晶间添加的方法在 MMP Nd-Ce-Fe-B 磁体中引入了新型低熔点 Gd60Y10Cu15Al15 合金,以同时提高其矫顽力和热稳定性。结果表明,本征矫顽力 Hcj 得到明显改善,当 Gd60Y10Cu15Al15 合金含量为 4 wt% 时,其最大增量为 12.3%。尤其是 Hcj 的增加更为显著,在 150 ℃ 的高温下,最大能积(BH)max 出现异常增加。同时,Hcj(β)和 Br(α)的可逆温度系数也同时得到了改善。这些发现意味着添加了 Gd60Y10Cu15Al15 的 MMP 磁体具有更高的热稳定性。微观结构特征、成分分析和微磁模拟显示,已形成的非铁磁性晶界(GB)相和 Y 或 Gd 向主相扩散的竞争效应主要导致了磁体矫顽力和热稳定性的协同改善。这项工作有望为开发高性能热稳定性 Nd-Ce-Fe-B 磁体提供一种具有成本效益的方法,并为有效利用 Y 或 Gd 稀土资源探索更多可能性。
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引用次数: 0
Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties 全面研究半 Heusler 合金:揭示结构、电子、磁性、机械、热力学和传输特性
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-03 DOI: 10.1016/j.intermet.2024.108311
Bharti Gurunani , Sukriti Ghosh , Dinesh C. Gupta

This study employs density functional theory (DFT) using Wien2k to comprehensively analyze the essential properties of two half-Heusler alloys, KCrSi and KCrGe. Our findings demonstrate that the ferromagnetic Type 2 configuration exhibits superior stability over non-magnetic and antiferromagnetic states for all KCrZ (Z = Si, Ge) alloys. These alloys exhibit complete spin polarization and half-metallic character, with calculated magnetic moments of 3 μB for both KCrSi and KCrGe. The Curie temperature (TC) is determined using the mean field approximation. Mechanical stability is assessed through second-order elastic constants (SOECs), and electronic properties are analyzed using local spin density approximation (LSDA), Perdew-Burke Generalized Gradient Approximation (PBE-GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes, confirming the retention of the half-metallic nature. The negative enthalpy of formation (ΔH) suggests material stability. The use of semi-classical Boltzmann theory, incorporated through the sophisticated scheme of BoltzTraP, explores transport coefficients. High pressures and temperature discrepancies in thermodynamics are considered by implementing the quasi-harmonic Debye approximation to illustrate stability. Finally, optical properties are summarized to assess the applicability of this alloy for optoelectronic applications. The overall characteristics of these particular alloys suggest potential applications in sustainable thermoelectric and optoelectronic features.

本研究利用 Wien2k 的密度泛函理论 (DFT) 全面分析了两种半赫斯勒合金(KCrSi 和 KCrGe)的基本特性。我们的研究结果表明,在所有 KCrZ(Z = Si、Ge)合金中,铁磁性 2 型构型的稳定性优于非磁性和反铁磁性状态。这些合金表现出完全的自旋极化和半金属特性,KCrSi 和 KCrGe 的计算磁矩均为 3 μB。居里温度 (TC) 是利用平均场近似法确定的。通过二阶弹性常数(SOECs)评估了机械稳定性,并使用局部自旋密度近似(LSDA)、Perdew-Burke 广义梯度近似(PBE-GGA)和 Tran-Blaha 修正贝克-约翰逊(TB-mBJ)方案分析了电子特性,确认了半金属性质的保留。负的形成焓(ΔH)表明了材料的稳定性。通过 BoltzTraP 的复杂方案,使用半经典玻尔兹曼理论探索了传输系数。通过实施准谐波德拜近似,考虑了热力学中的高压和高温差异,以说明稳定性。最后,总结了光学特性,以评估这种合金在光电应用中的适用性。这些特殊合金的总体特性表明,它们在可持续热电和光电特性方面具有潜在的应用前景。
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引用次数: 0
Discharge and ignition mechanism of high-entropy alloy induced by crack propagation under quasi-static compressive load 准静态压缩载荷下裂纹扩展诱发的高熵合金放电和点火机制
IF 4.4 2区 材料科学 Q1 Materials Science Pub Date : 2024-05-01 DOI: 10.1016/j.intermet.2024.108312
Kai Guo, Yusen Zhang, Chuang Chen, Yiliang Tu, Mengzhou Chang, Enling Tang

In order to reveal the discharge and ignition mechanism of high-entropy alloy under quasi-static compression load, the stress, potential and ignition evolution process of high-entropy alloy with prefabricated cracks were tested. The atomic structure and dislocation evolution of high-entropy alloy during crack propagation and compression were determined by molecular dynamics simulation, and the discharge mechanism of crack tip was analyzed at the micro level. Based on the calculation of Gibbs free energy, the products in the ignition reaction process were predicted. The results of mechanical/thermal/electrical characteristics induced by compressive load show that the discharge usually occurs near the ignition moment of specimen fracture, and the maximum potential signal can reach 34.2 V. The formation of crack group, crack propagation, local stress concentration, charge accumulation and release at the crack tip jointly induce the generation of discharge signals. With the propagation of cracks, a large number of stacking faults appear and a diamond-shaped failure zone is formed. The increase of disordered atoms leads to fracture. During the compression process, a large number of dislocations induce the separation of charges, which aggravates the discharge at the crack tip. In the Hf-Zr-Ti-Ta-Nb-Cu high-entropy alloy system, the reaction product Ta2O5 is preferentially generated, while in the Ti–Zr-Hf-Cu system, Ti2O3 is preferentially generated. The tip discharge and chemical bond fracture during crack propagation induce ignition, and the chemical bond recombines with energy release.

为了揭示高熵合金在准静态压缩载荷下的放电和点火机理,测试了预制裂纹高熵合金的应力、电位和点火演化过程。通过分子动力学模拟确定了高熵合金在裂纹扩展和压缩过程中的原子结构和位错演变,并从微观层面分析了裂纹尖端的放电机制。在计算吉布斯自由能的基础上,预测了点火反应过程中的产物。压缩载荷诱导的机械/热/电特性结果表明,放电通常发生在试样断裂的点火时刻附近,最大电位信号可达 34.2 V。随着裂纹的扩展,出现了大量堆叠断层,并形成了菱形失效区。无序原子的增加导致断裂。在压缩过程中,大量位错导致电荷分离,加剧了裂纹尖端的放电。在 Hf-Zr-Ti-Ta-Nb-Cu 高熵合金体系中,反应产物 Ta2O5 优先生成,而在 Ti-Zr-Hf-Cu 体系中,Ti2O3 优先生成。裂纹扩展过程中的尖端放电和化学键断裂诱发点火,化学键重新结合释放能量。
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Intermetallics
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