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Prediction of novel tetravalent metal pentazolate salts with anharmonic effect 具有非调和效应的新型四价金属五唑盐的预测
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2022.10.017
Jianan Yuan , Ding Chi , Beatriz H. Cogollo-Olivo , Yunlong Wang , Kang Xia , Jian Sun
In recent decades, pentazolate salts have gained considerable attention as high energy density materials (HEDMs). Using the machine-learning accelerated structure searching method, we predicted four pentazolate salts stabilized with tetravalent metals (Ti-N and Zr-N). Specifically, the ground state MN20 (M = Ti, Zr) adopts the space-group P4/mcc under ambient conditions, transforming into the I-4 phase at higher pressure. Moreover, the I-4-MN20 becomes energetically stable at moderate pressure (46.8 GPa for TiN20, 38.7 GPa for ZrN20). Anharmonic phonon spectrum calculations demonstrate the dynamic stabilities of these MN20 phases. Among them, the P4/mcc phase can be quenched to 0 GPa. Further ab-initio molecular dynamic simulations suggest that the N5 rings within these MN20 systems can still maintain integrity at finite temperatures. Calculations of the projected crystal orbital Hamilton population and reduced density gradient revealed their covalent and noncovalent interactions, respectively. The aromaticity of the N5 ring was investigated by molecular orbital theory. Finally, we predicted that these MN20 compounds have very high energy densities and exhibit good detonation velocities and pressures, compared to the HMX explosive. These calculations enrich the family of pentazolate compounds and may also guide future experiments.
近几十年来,五唑酸盐作为高能量密度材料受到了广泛的关注。​其中,基态MN20 (M = Ti, Zr)在常温条件下采用空间群P4/mcc,在高压下转变为I-4相。此外,ni -4- mn20在中压下能量稳定(TiN20为46.8 GPa, ZrN20为38.7 GPa)。非谐波声子谱计算证明了这些MN20相的动态稳定性。其中P4/mcc相可淬火至0 GPa。进一步的从头算分子动力学模拟表明,这些MN20体系中的N5环在有限温度下仍然可以保持完整性。预测晶体轨道汉密尔顿居群和降低密度梯度的计算分别揭示了它们的共价和非共价相互作用。用分子轨道理论研究了N5环的芳构性。最后,我们预测与HMX炸药相比,这些MN20化合物具有非常高的能量密度和良好的爆轰速度和压力。这些计算丰富了五唑酸盐化合物族,也可能指导未来的实验。
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引用次数: 0
Digitalized analog integrated circuits 数字化模拟集成电路
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2023.01.006
Zhangming Zhu, Shubin Liu
Digital integrated circuits have significantly benefited from technology scaling down, while conventional analog integrated circuits suffer from more design constraints. In recent years, there has been strong research interest in replacing conventional analog blocks with digitally-friendly and digitally-intensive alternatives, while significant progress has been made. This paper reviews the existing digitalized analog integrated circuits, including amplifiers, analog-to-digital converters, phase-locked loops, and power supplies. Based on the review, the future development trends of the digitalized analog integrated circuits are derived.
数字集成电路从技术的缩减中获益良多,而传统的模拟集成电路则受到更多的设计限制。近年来,人们对用数字友好型和数字密集型替代方案取代传统模拟模块有着浓厚的研究兴趣,同时也取得了重大进展。本文综述了现有的数字模拟集成电路,包括放大器、模数转换器、锁相环和电源。在此基础上,展望了数字化模拟集成电路的未来发展趋势。
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引用次数: 0
Solute-solvent dual engineering toward versatile electrolyte for high-voltage aqueous zinc-based energy storage devices 用于高压水性锌基储能装置的通用电解质的溶质-溶剂双重工程
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2023.02.018
Mengke Peng , Longbin Li , Li Wang , Xiannong Tang , Kang Xiao , Xuejiao J. Gao , Ting Hu , Kai Yuan , Yiwang Chen
Manufacturing cost-effective electrolytes featuring high (electro)chemical stability, high Zn anode reversibility, good ionic conductivity, and environmental benignity is highly desired for rechargeable aqueous zinc-based energy storage devices but remains a great challenge. Herein, a solute-solvent dual engineering strategy using lithium bis(trifluoromethane)sulfonimide (LiTFSI) and inexpensive poly(ethylene glycol) (PEG, Mn = 200) as a coadditive with an optimized ratio accomplished an all-round performance enhancement of electrolytes. Due to the synergistic inhibition of water activity and Zn2+ solvation structure reorganization by LiTFSI-PEG, as well as a stable F-rich interfacial layer and PEG adsorption on the Zn anode surface, dendrite-free Zn plating/stripping at nearly 100% Coulombic efficiency and stable cycling performance over 2000 h at 0.5 mA cm−2 was achieved. Importantly, the integrated Zn-ion hybrid supercapacitors are endowed with a wide voltage window of 0–2.2 V, superb cycling stability up to 10,000 cycles, and excellent temperature adaptability from -40 °C to 50 °C. The highest cutoff voltage reached 2.1 V in Zn//LiMn2O4 and Zn//VOPO4 full cells with a stable lifespan over 500 cycles. This work provides a promising strategy for the development of aqueous electrolytes with excellent comprehensive properties for zinc-based energy storage.
制造具有高(电)化学稳定性、高锌阳极可逆性、良好离子电导率和环境友好性的高成本效益电解质是可充电水性锌基储能装置所迫切需要的,但仍然是一个巨大的挑战。本文采用双溶媒双工程策略,以三氟甲烷磺酰亚胺锂(LiTFSI)和廉价的聚乙二醇(PEG, Mn = 200)为共添加剂,优化配比,实现了电解质性能的全面提升。由于LiTFSI-PEG对水活度和Zn2+溶剂化结构重组的协同抑制,以及锌阳极表面稳定的富f界面层和PEG吸附,实现了接近100%库仑效率的无枝晶镀锌/剥离,并在0.5 mA cm−2下实现了2000 h的稳定循环性能。重要的是,集成的锌离子混合超级电容器具有0-2.2 V的宽电压窗,高达10,000次循环的卓越循环稳定性,以及从-40°C到50°C的出色温度适应性。在Zn//LiMn2O4和Zn//VOPO4全电池中,最高截止电压达到2.1 V,稳定寿命超过500次。这项工作为开发具有优异综合性能的锌基储能水电解质提供了一个有希望的策略。
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引用次数: 0
The exactness of the ℓ1 penalty function for a class of mathematical programs with generalized complementarity constraints 一类具有广义互补约束的数学规划的惩罚函数的准确性
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2023.04.006
Yukuan Hu , Xin Liu
In a mathematical program with generalized complementarity constraints (MPGCC), complementarity relation is imposed between each pair of variable blocks. MPGCC includes the traditional mathematical program with complementarity constraints (MPCC) as a special case. On account of the disjunctive feasible region, MPCC and MPGCC are generally difficult to handle. The 1 penalty method, often adopted in computation, opens a way of circumventing the difficulty. Yet it remains unclear about the exactness of the 1 penalty function, namely, whether there exists a sufficiently large penalty parameter so that the penalty problem shares the optimal solution set with the original one. In this paper, we consider a class of MPGCCs that are of multi-affine objective functions. This problem class finds applications in various fields, e.g., the multi-marginal optimal transport problems in many-body quantum physics and the pricing problems in network transportation. We first provide an instance from this class, the exactness of whose 1 penalty function cannot be derived by existing tools. We then establish the exactness results under rather mild conditions. Our results cover those existing ones for MPCC and apply to multi-block contexts.
在具有广义互补约束的数学规划(MPGCC)中,在每对变量块之间施加互补关系。MPGCC将传统的具有互补约束的数学规划(MPCC)作为一种特例。由于存在析取可行域,MPCC和MPGCC通常难以处理。计算中经常采用的l1惩罚法,开辟了一条绕过困难的途径。然而,关于d1惩罚函数的精确性,即是否存在一个足够大的惩罚参数,使得惩罚问题与原问题共享最优解集,尚不清楚。本文考虑了一类具有多仿射目标函数的mpgcc。这类问题在许多领域都有应用,例如多体量子物理中的多边际最优传输问题和网络传输中的定价问题。我们首先从这类中提供了一个实例,它的惩罚函数的精确性是现有工具无法推导出来的。然后,我们在相当温和的条件下建立了精确的结果。我们的结果涵盖了MPCC的现有结果,并适用于多块上下文。
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引用次数: 0
The photo-redox of chromium regulated by microplastics (MPs) and MPs-derived dissolved organic matter (MPs-DOM) and the CO2 emission of MPs-DOM 微塑料(MPs)和微塑料衍生的溶解有机物(MPs- dom)调控铬的光氧化还原以及MPs- dom的CO2排放
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2022.08.009
Enyao Zhang , Yalan Chen , Yang Li , Ke Sun , Yan Yang , Bo Gao , Baoshan Xing
Microplastics (MPs) and chromium (Cr) are common pollutants in wastewater treatment plants, where ultraviolet disinfection processes may degrade MPs and photooxidize Cr(III) into more hazardous Cr(VI). In this study, the effects of MPs on the phototransformation of coexisting Cr, as well as the role and ecological effects of MPs-derived dissolved organic matter (MPs-DOM), were investigated. The photooxidation of MPs and Cr(III) was radical-driven reaction. The addition of MPs inhibited the photooxidation of Cr(III) and induced the photoreduction of Cr(VI) through surface adsorption. Both MPs and MPs-DOM generated comparable ROS at different irradiation moments, which can affect the photodegradation of MPs and MPs-DOM, as well as the phototransformation of Cr. The 56-day incubation showed a higher mineralization ratio of MPs-DOMs than riverine humic acid, indicating the vital contribution of MPs-DOMs to carbon emissions. In general, MPs-DOM lowered microbial abundance and diversity compared to the original inoculum. Bacterial and fungal succession was affected by both MPs-DOM and the original inoculum, with polyvinyl chloride-derived DOM possessing a stronger filtration impact on microbial communities than the other three MPs-DOMs. In this study, a win–win solution for Cr(VI) reduction and MPs treatment through photoirradiation was proposed, and the potential significant role of MPs-DOM in the transformation of coexisting contaminants, the carbon cycle, and microbial succession was highlighted.
微塑料(MPs)和铬(Cr)是污水处理厂中常见的污染物,紫外线消毒过程可能降解MPs并将Cr(III)光氧化为更危险的Cr(VI)。本研究研究了MPs对共存Cr光转化的影响,以及MPs衍生的溶解有机质(MPs- dom)的作用和生态效应。MPs和Cr(III)的光氧化反应为自由基驱动反应。MPs的加入抑制了Cr(III)的光氧化,并通过表面吸附诱导Cr(VI)的光还原。在不同的照射时刻,MPs和MPs- dom产生的活性氧相当,这影响了MPs和MPs- dom的光降解以及Cr的光转化。56 d的培养表明MPs- dom的矿化率高于河流腐植酸,表明MPs- dom对碳排放的重要贡献。总体而言,与原始接种量相比,MPs-DOM降低了微生物的丰度和多样性。细菌和真菌演替均受到MPs-DOM和原始接种量的影响,其中聚氯乙烯衍生的DOM对微生物群落的过滤作用强于其他三种MPs-DOM。本研究提出了一种通过光照射实现Cr(VI)还原和MPs处理的双赢解决方案,并强调了MPs- dom在共存污染物转化、碳循环和微生物演替中的潜在重要作用。
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引用次数: 0
Cortical plasticity differences in substance use disorders 物质使用障碍的皮质可塑性差异
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2023.02.015
Qing-Ming Liu , Molly Lucas , Faizan Badami , Wei Wu , Amit Etkin , Ti-Fei Yuan
Among substances, opiates and psychostimulants are responsible for the most significant public health problems, yet few studies have characterized their similarities or differences in the cortical plasticity of individuals with these substance related problems. This investigation utilized concurrent transcranial magnetic stimulation and electroencephalography (TMS-EEG) to examine cortical plasticity characteristics of individuals with heroin and methamphetamine related substance use disorder (SUD) relative to healthy controls. TMS-EEG data were collected from healthy control subjects (N = 35), subjects with heroin (N = 72) and methamphetamine (N = 69) use disorder. The data were analyzed using our fully-automated artifact rejection algorithm (ARTIST). Analyses were performed separately for F3, F4 and P3 stimulation sites. Linear mixed effects models were used to examine Group (heroin, methamphetamine, healthy control) x Time (pre, post single-session rTMS) interactions. To evaluate plasticity differences across groups, we observed the changes in single pulse TMS before and after single-session of rTMS. There was no change in alpha power after stimulation of the F3 or F4 sites across groups. The alpha power of the control group was significantly decreased when stimulating the P3 site, while there was no significant change in alpha power for either drug group during the same time window. The beta power of the healthy control group increased significantly when the F3 site was stimulated. In contrast, there was no significant change in either the methamphetamine or heroin group. Following a single-session of rTMS intervention, there was a significant difference in alpha-band power between the healthy control group and the two drug groups. Taking together, the study findings identified differential plasticity effects in the two types of SUD population, and highlighted the network effects of rTMS. The findings point to an exciting future path for using rTMS to test new plasticity-based interventions for treating drug addiction.
在物质中,阿片类药物和精神兴奋剂是造成最严重的公共卫生问题的原因,但很少有研究表明它们在患有这些物质相关问题的个体的皮层可塑性方面的相似性或差异性。本研究利用并发经颅磁刺激和脑电图(TMS-EEG)来研究海洛因和甲基苯丙胺相关物质使用障碍(SUD)个体相对于健康对照组的皮质可塑性特征。收集健康对照(35例)、海洛因使用障碍(72例)和甲基苯丙胺使用障碍(69例)患者的TMS-EEG数据。使用我们的全自动工件拒绝算法(ARTIST)分析数据。分别对F3、F4和P3刺激部位进行分析。采用线性混合效应模型检验组(海洛因、甲基苯丙胺、健康对照)x时间(单次rTMS前、后)的相互作用。为了评估各组间的可塑性差异,我们观察了单脉冲TMS在单次rTMS前后的变化。各组间刺激F3或F4位点后α功率没有变化。对照组在刺激P3位点时α功率明显降低,而两组在同一时间窗内α功率均无明显变化。当刺激F3位点时,健康对照组的β能力显著增加。相比之下,甲基苯丙胺组和海洛因组都没有明显的变化。在单次rTMS干预后,健康对照组和两个药物组之间的α波段功率有显著差异。综上所述,研究结果确定了两种类型SUD人群的不同可塑性效应,并强调了rTMS的网络效应。这一发现为使用rTMS测试新的基于可塑性的药物成瘾治疗干预措施指明了一条令人兴奋的未来道路。
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引用次数: 0
Peroxisome and pexophagy in neurological diseases 神经系统疾病中的过氧化物酶体和pexophagy
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2023.04.016
Weilin Xu , Jun Yan , Anwen Shao , Cameron Lenahan , Liansheng Gao , Haijian Wu , Jingwei Zheng , Jianmin Zhang , John H. Zhang
Peroxisomes and pexophagy have gained increasing attention in their role within the central nervous system (CNS) in recent years. In this review, we comprehensively discussed the physiological and pathological mechanisms of peroxisomes and pexophagy in neurological diseases. Peroxisomes communicate with mitochondria, endoplasmic reticulum, and lipid bodies. Their types, sizes, and shapes vary in different regions of the brain. Moreover, peroxisomes play an important role in oxidative homeostasis, lipid synthesis, and degradation in the CNS, whereas its dysfunction causes various neurological diseases. Therefore, selective removal of dysfunctional or superfluous peroxisomes (pexophagy) provides neuroprotective effects, which indicate a promising therapeutic target. However, pexophagy largely remains unexplored in neurological disorders. More studies are needed to explore the pexophagy's crosstalk mechanisms in neurological pathology.
近年来,过氧化物酶体在中枢神经系统(CNS)中的作用越来越受到关注。本文就过氧化物酶体和噬磷脂在神经系统疾病中的生理病理机制作一综述。过氧化物酶体与线粒体、内质网和脂质体交流。它们的类型、大小和形状在大脑的不同区域各不相同。此外,过氧化物酶体在中枢神经系统的氧化稳态、脂质合成和降解中起重要作用,而其功能障碍可引起各种神经系统疾病。因此,选择性去除功能失调或多余的过氧化物酶体(噬酶)提供了神经保护作用,这表明了一个有希望的治疗靶点。然而,在神经系统疾病中,噬肉在很大程度上仍未被探索。棘噬在神经病理学中的串扰机制有待进一步研究。
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引用次数: 0
Formation of reactive species via high power microwave induced DNA damage and promoted intrinsic pathway-mediated apoptosis in lung cancer cells: An in vitro investigation 通过高功率微波形成的活性物质会诱导 DNA 损伤,并促进肺癌细胞内在途径介导的凋亡:体外研究
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2024.02.001
Juie Nahushkumar Rana , Sohail Mumtaz , Ihn Han , Eun Ha Choi
Lung cancer continues to be the second most common cancer diagnosed and the main cause of cancer-related death globally, which requires novel and effective treatment strategies. When considering treatment options, non-small cell lung cancer (NSCLC) remained a challenge, seeking new therapeutic strategies. High-power microwave (HPM) progressions have facilitated the advancement of new technologies as well as improvements to those already in use. The impact of HPM on NSCLC has not been investigated before. In this work, we uncovered the effect of pulsed HPM on NSCLC (H460 and A549) for the first time and the most likely underlying mechanisms. Two NSCLC (H460 and A549) cells and lung normal MRC5 were exposed to HPM (15, 30, 45, and 60) pulses (2.1 mJ/pulse). After exposure, the effects were observed at 12, 24, 48, and 72 h. HPM primarily increases the level of intracellular reactive species by a strong electric field of ∼27 kV/cm, which altered NSCLC viability, mitochondrial activity, and death rates. A model for the production of intracellular reactive species by HPM was also presented. NSCLC is found to be affected by HPM through DNA damage (upregulation of ATR/ATM, Chk1/Chk2, and P53) and increased expression of apoptotic markers. NAC scavenger and CPTIO-inhibitor confirm that the reactive species are mainly accountable for cellular effects. In order to ensure suitability for real-world usage, the skin depth was calculated as 30 mm. ROS played a main role in inducing cellular effects, with NO species possibly playing a contributing role. These findings clarify the cellular mechanisms underlying HPM-induced cell death, potentially advancing therapeutic approaches for treating NSCLC, and a useful first step for future investigations in this area. Moreover, this technique has the potential to serve as an adjunct to non-surgical methods in cancer therapy.
肺癌仍然是全球第二大最常见的癌症诊断和癌症相关死亡的主要原因,这需要新的和有效的治疗策略。在考虑治疗方案时,非小细胞肺癌(NSCLC)仍然是一个挑战,寻求新的治疗策略。高功率微波(HPM)的发展促进了新技术的进步以及对已经使用的技术的改进。HPM对NSCLC的影响尚未有研究。在这项工作中,我们首次揭示了脉冲HPM对NSCLC (H460和A549)的影响以及最可能的潜在机制。两个NSCLC (H460和A549)细胞和肺正常MRC5暴露于HPM(15、30、45和60)脉冲(2.1 mJ/脉冲)下。暴露后,在12、24、48和72小时观察到影响。HPM主要通过~ 27 kV/cm的强电场增加细胞内活性物质的水平,这改变了NSCLC的活力、线粒体活性和死亡率。提出了一种HPM产生胞内活性物质的模型。发现HPM通过DNA损伤(ATR/ATM、Chk1/Chk2和P53上调)和凋亡标记物表达增加影响NSCLC。NAC清除剂和cptio抑制剂证实了活性物质是细胞作用的主要原因。为了确保实际使用的适用性,蒙皮深度计算为30 mm。ROS在诱导细胞效应中起主要作用,NO可能起一定作用。这些发现阐明了hpm诱导细胞死亡的细胞机制,潜在地推进了治疗非小细胞肺癌的治疗方法,并为该领域的未来研究迈出了有用的第一步。此外,这项技术有可能作为癌症治疗非手术方法的辅助手段。
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引用次数: 0
New technology and emerging theories driving progress in neuropsychiatric disorders 新技术和新兴理论推动神经精神疾病的进展
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2024.09.008
Zengliang Jin
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引用次数: 0
Peltier cell calorimetry “as an option” for commonplace cryostats: Application to the case of MnFe(P,Si,B) magnetocaloric materials 珀耳帖电池量热法“作为一种选择”用于普通低温恒温器:应用于MnFe(P,Si,B)磁热材料的情况
IF 6.2 3区 综合性期刊 Q1 Multidisciplinary Pub Date : 2024-11-01 DOI: 10.1016/j.fmre.2022.09.020
J.Y. Xu , F. Guillou , H. Yibole , V. Hardy
Peltier cell calorimetry is a powerful technique to record both the heat capacity and the latent heat, yet its availability is limited as it often requires homemade dedicated cryostats. Here, we describe the development of a Peltier cell differential scanning calorimeter facilitating the accessibility to the technique, since it is designed “as an option” for commonplace commercial cryostats equipped with high magnetic fields. This yields an apparatus well suited to detailed studies of magnetic transitions in general and of first-order magnetic transitions in particular. For magnetocaloric materials, our system can also be used to measure directly the isothermal entropy change ΔS induced by a magnetic field change; it even allows separating the cyclic (reversible) effect due to successive magnetization/demagnetization, which is the one relevant for applications, from the total magnetocaloric effect. To illustrate the versatility of this system, a thorough study of the ferromagnetic first-order transition of MnFe0.95P0.585Si0.34B0.075 is carried out. An exceptionally large cyclic entropy change at an intermediate field is observed in this compound, ΔScyclic = 13.2 J kg−1 K−1 for µ0ΔH = 1 T. This confirms that MnFe(P,Si,B) shows one of the most promising giant magnetocaloric effects to be used in emergent green technologies such as magnetocaloric cooling, heating or thermomagnetic waste heat recovery.
珀耳帖细胞量热法是一种记录热容量和潜热的强大技术,但其可用性有限,因为它通常需要自制专用的低温恒温器。在这里,我们描述了一种珀尔帖电池差示扫描量热计的发展,促进了该技术的可及性,因为它被设计为配备高磁场的普通商用低温恒温器的“一种选择”。这就产生了一种非常适合于详细研究一般磁跃迁,特别是一阶磁跃迁的装置。对于磁热材料,我们的系统还可以用来直接测量由磁场变化引起的等温熵变ΔS;它甚至可以从总的磁热效应中分离出由连续磁化/退磁引起的循环(可逆)效应,这是与应用相关的。为了说明该系统的通用性,对MnFe0.95P0.585Si0.34B0.075的铁磁一阶跃迁进行了深入的研究。在该化合物中观察到中间场异常大的循环熵变化,ΔScyclic = 13.2 J kg−1 K−1,0ΔH = 1 T.这证实了MnFe(P,Si,B)显示出最有希望用于新兴绿色技术的巨磁热效应之一,如磁热冷却,加热或热磁余热回收。
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引用次数: 0
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