Journal of Materiomics最新文献_第5页

Covalent bonds enhancing and microstructure evolution induced by carbon content in multi-component (TiZrNbMo)Cx ceramics 碳含量对多组分（TiZrNbMo）Cx陶瓷共价键增强及微观结构演化的影响

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-03-05 DOI: 10.1016/j.jmat.2025.101048

Lei Chen , Qingyi Kong , Qinchen Liu , Sijia Huo , Mingxuan Mao , WeiWei Sun , Yujin Wang , Yu Zhou

{"title":"Covalent bonds enhancing and microstructure evolution induced by carbon content in multi-component (TiZrNbMo)Cx ceramics","authors":"Lei Chen , Qingyi Kong , Qinchen Liu , Sijia Huo , Mingxuan Mao , WeiWei Sun , Yujin Wang , Yu Zhou","doi":"10.1016/j.jmat.2025.101048","DOIUrl":"10.1016/j.jmat.2025.101048","url":null,"abstract":"<div><div>The mechanism underlying the influence of carbon vacancies on the comprehensive properties of multi-component carbide ceramics has been thoroughly investigated. A series of (TiZrNbMo)Cx ceramics with varying carbon content were fabricated using spark plasma sintering (SPS). Detailed examinations were conducted on the phase composition, microstructure evolution, as well as mechanical and thermal properties, in response to carbon content variation. The variations in bonding states and charge distribution were calculated to elucidate the mechanism through the influence of carbon vacancies. The observed nano hardness peak of (33.3 ± 0.4) GPa in the C0.75-22 sample is attributed to the enhanced strength of the M−C covalent bond induced by the presence of carbon vacancies. Moreover, the exceptional lattice stability and resistance to compression were further validated through theoretical simulations of compression deformation performed via ab initio molecular dynamics (AIMD). Additionally, the presence of carbon vacancies was found to enhance the phonon and electron scattering, and thus led to reduce the thermal conductivities.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101048"},"PeriodicalIF":8.4,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143546442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Mechanical alloyed FeCoNiMoM (M=Cr, cu) high-entropy alloy powders as electrocatalysts for oxygen evolution reaction 机械合金FeCoNiMoM （M=Cr, Cu）高熵合金粉末作为析氧反应的电催化剂

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-03-05 DOI: 10.1016/j.jmat.2025.101046

Caizhen Wu , Xin Zhang , Yingjie Zhang , Wensheng Ma , Degang Zhao , Bingbing Ren , Zhonghua Zhang , Yan Wang

{"title":"Mechanical alloyed FeCoNiMoM (M=Cr, cu) high-entropy alloy powders as electrocatalysts for oxygen evolution reaction","authors":"Caizhen Wu , Xin Zhang , Yingjie Zhang , Wensheng Ma , Degang Zhao , Bingbing Ren , Zhonghua Zhang , Yan Wang","doi":"10.1016/j.jmat.2025.101046","DOIUrl":"10.1016/j.jmat.2025.101046","url":null,"abstract":"<div><div>Here, micron-sized high-entropy alloy (HEA) electrocatalysts (FeCoNiMoCr, Cr-HEA; FeCoNiMoCu, Cu-HEA) with dual-phase heterostructures were fabricated by mechanical alloying and subsequently loaded onto nickel foam (NF) to form the working electrode, exhibiting excellent oxygen evolution reaction (OER) performance. Specifically, the Cr-HEA/NF exhibits an overpotential of 271 mV at current density of 10 mA/cm2 and a small Tafel slope of 69.1 mV/dec in 1 mol/L KOH solution, outperforming the performance of Cu-HEA/NF, commercial RuO2/NF and bare NF. HEA catalysts achieve outstanding long-term stability, as evidenced by chronopotentiometry (1 mol/L KOH for 48 h @10 mA/cm2 and 6 mol/L KOH at 85 °C for 100 h @500 mA/cm2) and chronoamperometry (1 mol/L KOH for 100 h @100 mA/cm2). The impressive OER activity and stability of Cr-HEA can be attributed to the highly heterogeneous nested interfaces between amorphous and metastable nanocrystals, as well as the in-situ formation of multiphase structures. Notably, both density functional theory calculations and experimental results demonstrate that the synergistic interactions among the metal active sites in HEA collectively regulate the adsorption and desorption of oxygen-containing intermediates, thereby enhancing the OER catalytic activity. Specifically, the Cr-HEA presents a lower Gibbs free energy change during the transformation from O∗ to OOH∗, resulting in a reduced overpotential.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101046"},"PeriodicalIF":8.4,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143546439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Enhancing thermoelectric performance of GeSb4Te7 single crystals through synergistic band and point defect engineering 利用协同能带和点缺陷工程提高GeSb4Te7单晶热电性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-03-05 DOI: 10.1016/j.jmat.2025.101047

Peng Chen , Chun Yan , Yanci Yan , Hong Wu , Guang Han , Denghang Li , Wei Dong , Bin Zhang , Xu Lu , Dengfeng Li , Yun Zhou , Xiaoyuan Zhou , Guoyu Wang

{"title":"Enhancing thermoelectric performance of GeSb4Te7 single crystals through synergistic band and point defect engineering","authors":"Peng Chen , Chun Yan , Yanci Yan , Hong Wu , Guang Han , Denghang Li , Wei Dong , Bin Zhang , Xu Lu , Dengfeng Li , Yun Zhou , Xiaoyuan Zhou , Guoyu Wang","doi":"10.1016/j.jmat.2025.101047","DOIUrl":"10.1016/j.jmat.2025.101047","url":null,"abstract":"<div><div>GeSb4Te7, a quasi-two-dimensional semiconductor, exhibits high potential in thermoelectric applications. Herein, efficacious Yb/In co-doping has been realized in the GeSb4Te7 single crystals prepared by the slow-cooling method to enhance their thermoelectric properties. DFT calculations demonstrate that the inherently low lattice thermal conductivity of GeSb4Te7 is associated with its low phonon group velocities and strong lattice anharmonicity. Yb doping at Ge sites significantly lowers the lattice thermal conductivity, primarily by promoting phonon scattering from point defects. Furthermore, In doping creates an impurity band, leading to a distortion in the density of states (DOS) near the Fermi level and contributing to enhanced Seebeck coefficient. Benefiting from enhanced electrical properties and decreased thermal conductivity, the zT of Yb/In co-doped samples is markedly improved: Ge0.95Yb0.02In0.03Sb4Te7 single-crystal sample obtains a record peak zT (0.81) at 673 K and maintains an average zT (0.55) between 323 K and 773 K, signifying a rise of 62% and 83%, respectively, compared with the pristine GeSb4Te7. This study proposes a novel strategy to boost the thermoelectric properties of layered-structured GeSb4Te7 compounds.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101047"},"PeriodicalIF":8.4,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143560855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Advances in spinel-type electrocatalysts: Leveraging ligand field theory to elucidate structure-property relationships 尖晶石型电催化剂的研究进展：利用配体场理论阐明结构-性能关系

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-02-21 DOI: 10.1016/j.jmat.2025.101031

Xin Li , Zongkui Kou , Jiayan Dai , Hao Sun , John Wang , Shiyou Zheng

{"title":"Advances in spinel-type electrocatalysts: Leveraging ligand field theory to elucidate structure-property relationships","authors":"Xin Li , Zongkui Kou , Jiayan Dai , Hao Sun , John Wang , Shiyou Zheng","doi":"10.1016/j.jmat.2025.101031","DOIUrl":"10.1016/j.jmat.2025.101031","url":null,"abstract":"<div><div>Spinels have been widely concerned as a promising class of electrocatalysts due to their appealing catalytic properties and the tunability of their compositions and structures. Ligand field theory (LFT), which describes the origins and the consequences of metal-ligand interactions, offers crucial insights for the design of spinel-type electrocatalysts. In this review, we timely summarize the research progress of spinel electrocatalysts that leverage LFT for structure-property insights, providing a pioneering perspective in this field. This review explores how LFT plays a pivotal role in optimizing the electrocatalytic properties of spinels. It covers important aspects such as identifying the origin of the catalytic properties, tuning the number of active sites, manipulating the eg-filling and the spin state of metal cations, and modulating the 2p band of ligands. We anticipate that this review will provide valuable theoretical guidance and inspire creative spinel designs that excel in electrocatalytic applications.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101031"},"PeriodicalIF":8.4,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143462057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Solar fuel photocatalysis 太阳能燃料光催化

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-01-28 DOI: 10.1016/j.jmat.2025.101029

Jiaguo Yu , Liuyang Zhang , Quanjun Xiang , Jinfeng Zhang

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Electronic state reconstruction enabling high thermoelectric performance in Ti doped Sb2Te3 flexible thin films 在Ti掺杂的Sb2Te3柔性薄膜中实现高热电性能的电子态重建

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-01-28 DOI: 10.1016/j.jmat.2025.101028

Dong Yang , Bo Wu , Mazhar Hussain Danish , Fu Li , Yue-Xing Chen , Hongli Ma , Guangxing Liang , Xianghua Zhang , Jean-François Halet , Jingting Luo , Dongwei Ao , Zhuang-Hao Zheng

{"title":"Electronic state reconstruction enabling high thermoelectric performance in Ti doped Sb2Te3 flexible thin films","authors":"Dong Yang , Bo Wu , Mazhar Hussain Danish , Fu Li , Yue-Xing Chen , Hongli Ma , Guangxing Liang , Xianghua Zhang , Jean-François Halet , Jingting Luo , Dongwei Ao , Zhuang-Hao Zheng","doi":"10.1016/j.jmat.2025.101028","DOIUrl":"10.1016/j.jmat.2025.101028","url":null,"abstract":"<div><div>Sb2Te3-based thermoelectric (TE) thin-film generators are an attractive option for wearable electronics. Band engineering can effectively modulate TE performance. However, modulating the band structure of Sb2Te3 thin film remains a challenging task. In this work, titanium (Ti) doping effectively modifies the electronic band structure in Sb2Te3, optimizing both carrier transport and phonon transport performance. Ti-doping optimizes carrier concentration and resulting in an increase in electrical conductivity from 1420.0 S/cm to 1694.8 S/cm at 300 K. Additionally, Ti doping modulates the balance between the effective mass of charge carriers and carrier concentration, increasing Seebeck coefficient from 106.0 μV/K to 114.8 μV/K. Both enhancements lead to a peak power factor of 20.9 μW⋅cm−1·K−2. Moreover, Ti-induced vibrational modes have reduced the lattice thermal conductivity from 0.62 W·m−1·K−1 to 0.22 W⋅m−1·K−1, improving zT from 0.33 to 0.52 at 300 K. The films exhibit excellent flexibility, with an ultralow resistance change ratio (ΔR/R0) of less than 7% after 1000 cycles at a 6 mm bending radius. The device achieves a maximum output power of 178.8 nW with a temperature gradient of 30 K in agreement with the finite element analysis, indicating significant potential for wearable electronics.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101028"},"PeriodicalIF":8.4,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143049732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Editor corrections to “Influence of electrode contact arrangements on polarisation-electric field measurements of ferroelectric ceramics: A case study of BaTiO3” [J Materiomics 11 (2025) 100939] 对“电极接触安排对铁电陶瓷极化电场测量的影响：以BaTiO3为例”的编辑更正[Journal of Materiomics 11 (2025) 100939]

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-01-27 DOI: 10.1016/j.jmat.2025.101030

Erin L. Carroll , James H. Killeen , Antonio Feteira , Julian S. Dean , Derek C. Sinclair

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Texture modulation of ferroelectric Hf0.5Zr0.5O2 thin films by engineering the polymorphism and texture of tungsten electrodes 通过对钨电极的多态性和质地进行工程设计来调节铁电 Hf0.5Zr0.5O2 薄膜的质地

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-01-14 DOI: 10.1016/j.jmat.2025.101015

Kun Yang , Hyun Woo Jeong , Jaewook Lee , Yong Hyeon Cho , Ju Yong Park , Hyojun Choi , Young Yong Kim , Younghwan Lee , Yunseok Kim , Min Hyuk Park

{"title":"Texture modulation of ferroelectric Hf0.5Zr0.5O2 thin films by engineering the polymorphism and texture of tungsten electrodes","authors":"Kun Yang , Hyun Woo Jeong , Jaewook Lee , Yong Hyeon Cho , Ju Yong Park , Hyojun Choi , Young Yong Kim , Younghwan Lee , Yunseok Kim , Min Hyuk Park","doi":"10.1016/j.jmat.2025.101015","DOIUrl":"10.1016/j.jmat.2025.101015","url":null,"abstract":"<div><div>This study proposes a novel approach to achieving highly reliable, low-voltage polarization switching of ferroelectric Hf0.5Zr0.5O2 (HZO) thin films using polymorph- and orientation-controlled W electrodes ((111)-textured α-W and (200)-textured β-W) by adjusting the sputtering conditions. We demonstrated the formation of (111) and (002)/(020)-textured HZO films on the (111)-textured α-W and (200)-textured β-W electrodes, respectively. Under a low-voltage pulse of 1.2 V (1.5 MV/cm), α-W/HZO/α-W and β-W/HZO/β-W capacitors exhibited double-remanent polarization (2Pr) values of 29.23 μC/cm2 and 25.16 μC/cm2, which were higher than that of the TiN/HZO/TiN capacitor by 33% and 14%, respectively, and a high endurance of 109 cycles without hard-breakdown. The differences in the ferroelectric properties and switching kinetics were understood based on the polymorphism and texture of the HZO films influenced by electrode materials.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 101015"},"PeriodicalIF":8.4,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142975381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Simultaneously achieving high-κ and strong ferroelectricity in Hf0.5Zr0.5O2 thin film by structural stacking design 通过结构叠层设计，在Hf0.5Zr0.5O2薄膜中同时实现高κ和强铁电性

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-01-10 DOI: 10.1016/j.jmat.2025.101016

Yuchen Wang , Jiachen Li , Hansheng Zhu , Haifeng Bu , Xinzhe Du , Shengchun Shen , Yuewei Yin , Xiaoguang Li

{"title":"Simultaneously achieving high-κ and strong ferroelectricity in Hf0.5Zr0.5O2 thin film by structural stacking design","authors":"Yuchen Wang , Jiachen Li , Hansheng Zhu , Haifeng Bu , Xinzhe Du , Shengchun Shen , Yuewei Yin , Xiaoguang Li","doi":"10.1016/j.jmat.2025.101016","DOIUrl":"10.1016/j.jmat.2025.101016","url":null,"abstract":"<div><div>The superior dielectric and ferroelectric properties of HfO2-based thin films, coupled with excellent silicon compatibility, position them as highly attractive candidates for dynamic and ferroelectric random-access memories (DRAM and FeRAM). However, simultaneously achieving high dielectric constant (κ) and strong ferroelectricity in HfO2-based films presents a challenge, as high-κ and ferroelectricity are associated with the tetragonal and orthorhombic phases, respectively. In this study, we report both the good ferroelectric and dielectric properties obtained in W/Hf0.5Zr0.5O2 (HZO ∼6.5 nm)/W with morphotropic phase boundary structure by optimizing stacking sequence of HfO2 and ZrO2 sublayers. Notably, by alternating stacking of 1-cycle HfO2 with 1-cycle ZrO2 sublayers ((1–HfO2)/(1–ZrO2)), high-κ (>50) and large polarization (2Pr > 40 μC/cm2, after wake-up) can be achieved. Besides, the (1–HfO2)/(1–ZrO2) stacking configuration presents better thermal stability compared to other stacking sequences. Furthermore, the incorporation of an Al2O3 layer leads to a low leakage current density (<10−7 A/cm2 at 0.65 V) and high dielectric endurance over 1013 cycles (operating voltage ∼0.5 V). A low equivalent oxide thickness (EOT ∼0.53 nm) and considerable polarization with low leakage are simultaneously achieved. These results highlight the potential of HfO2-based films with optimized structural stacking as a trade-off approach for integrating DRAM and FeRAM on one-chip.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101016"},"PeriodicalIF":8.4,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142940165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Mesoscale mechanisms of the diffuse dielectric behaviour and retention of the polar nano-regions in the polycrystalline ferroelectric BaTiO3 多晶铁电BaTiO3中扩散介电行为和极性纳米区保留的中尺度机制

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-01-08 DOI: 10.1016/j.jmat.2025.101014

Lyubov Gimadeeva , Andrei Ushakov , Alexey Pugachev , Anton Turygin , Ruiyi Jing , Qingyuan Hu , Xiaoyong Wei , Zimeng Hu , Vladimir Shur , Li Jin , Denis Alikin

{"title":"Mesoscale mechanisms of the diffuse dielectric behaviour and retention of the polar nano-regions in the polycrystalline ferroelectric BaTiO3","authors":"Lyubov Gimadeeva , Andrei Ushakov , Alexey Pugachev , Anton Turygin , Ruiyi Jing , Qingyuan Hu , Xiaoyong Wei , Zimeng Hu , Vladimir Shur , Li Jin , Denis Alikin","doi":"10.1016/j.jmat.2025.101014","DOIUrl":"10.1016/j.jmat.2025.101014","url":null,"abstract":"<div><div>Barium titanate is a classical ferroelectric material that exhibits a jump-like behavior in the order parameter, spontaneous polarization, near the temperature of its transition to the paraelectric phase. This serves as a textbook example of a first-order phase transition, marked by the coexistence of polar and non-polar phase regions. Despite compelling evidence of the gradual phase transformation across Curie temperature (TC) and partial retention of ferroelectric properties above TC, the microscopic mechanisms of the phase retention remain unclear. Current study explains temperature anomalies in the macroscopic characteristics of polycrystalline barium titanate by employing complementary macroscopic and local techniques. Our findings reveal that retention of the polar phase regions is driven by the charged defects, which act as the origin of the spatially non-uniform internal electric fields. The insights from this research offer a deeper understanding of the fundamental mechanisms governing ferroelectric behavior and open new possibilities for tailoring materials with phase coexistence for a wide range of technological applications.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101014"},"PeriodicalIF":8.4,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142937066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0