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Effects of grain boundary characters on the carbide precipitation in Inconel Alloy 600 晶界特征对Inconel合金600碳化物析出的影响
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-10-25 DOI: 10.1080/14786435.2023.2271400
Hui Li, Mengchao Zhang, Qiuyue Wu, Suzen Wang
ABSTRACT The precipitation of carbide at the grain boundary is one of the key factors that influences the resistance of intergranular corrosion. The morphology and growth mechanism of the carbides precipitated at different grain boundaries in Alloy 600 aged at 715°C for different times were investigated by transmission electron microscopy. Two types of carbides, M23C6 and M7C3, can be observed in the sample. The grain boundary character significantly affects the precipitation and distribution of different carbides. The face-centred cubic structured fine M23C6 has a semi-coherent orientation relationship with the matrix, and mainly precipitates at Σ3 grain boundary in all the samples, and at Σ9 grain boundary in the short-term aged samples. The large M7C3 has a hexagonal crystal structure, which does not have typical orientation relationship with the matrix, and precipitates at Σ9 grain boundary in the long-term aged samples, and at Σ27 grain boundary and random grain boundary in all the samples.
摘要晶界碳化物的析出是影响合金抗晶间腐蚀性能的关键因素之一。用透射电镜研究了合金600在715℃时效不同时间在不同晶界处析出的碳化物的形态和生长机制。在样品中可以观察到M23C6和M7C3两种类型的碳化物。晶界特征对不同碳化物的析出和分布有显著影响。面心立方结构的M23C6晶粒与基体呈半共格取向关系,在所有试样中主要析出于Σ3晶界处,在短期时效试样中主要析出于Σ9晶界处。大晶粒M7C3为六方晶体结构,与基体无典型取向关系,在长期时效样品中析出于Σ9晶界处,在所有样品中析出于Σ27晶界和随机晶界处。关键词:碳化物析出;晶界特征;晶界工程;披露声明作者未报告潜在的利益冲突。数据可用性声明再现这些发现所需的原始/处理数据目前不能共享,因为这些数据也是正在进行的研究的一部分。
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引用次数: 0
Interstitial-oxygen induced and magnetically driven HCP-to-FCC transformation in CoCrFeNiO x high-entropy alloy: a first-principles study CoCrFeNiO x高熵合金中间隙氧诱导和磁驱动的hcp - fcc转变:第一性原理研究
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-10-09 DOI: 10.1080/14786435.2023.2265844
Yu Liu, Guang-Ping Zheng
ABSTRACT We report the influences of oxygen interstitials and magnetisms on phase stability and structural transformation of CoCrFeNi high-entropy alloy (HEA) from first-principles calculations. It is found the formation of oxygen interstitials is energetically favourable to occur in face-centred cubic (FCC) CoCrFeNiOx HEA as compared with that in hexagonal close-packed (HCP) one, and at those octahedral sites neighbouring with more Cr or less Ni. Meanwhile, it is determined the HEA prefers FCC over HCP phases when the oxygen concentration exceeds 4.2 and 5.1 at.% with and without considering its magnetisms, respectively. The HCP-to-FCC structural transformation in CoCrFeNiOx HEA could be magnetically driven, accompanied by the significant changes in the atomic magnetic moments in the HEA, particularly with an oxygen interstitial concentration larger than 2.7 at.%. Furthermore, the HCP-to-FCC transformation under hydrostatic pressure in CoCrFeNi and CoCrFeNiOx HEAs is investigated from generalised stacking fault energies, and it is revealed that the synergy effects of oxygen interstitials and magnetisms could facilitate the transformation in CoCrFeNiOx HEA. The coupled interstitials-induced and magnetically driven structural transformation paves a new avenue for the application of HEAs.
摘要本文从第一性原理计算中报道了氧间隙和磁性对CoCrFeNi高熵合金(HEA)相稳定性和结构转变的影响。结果表明,面心立方(FCC) CoCrFeNiOx HEA与六方密排(HCP) HEA相比,以及相邻Cr多或Ni少的八面体位置更有利于氧间隙的形成。同时,当氧浓度超过4.2和5.1 at时,HEA更倾向于FCC相而不是HCP相。%,分别考虑磁性和不考虑磁性。CoCrFeNiOx HEA中hcp到fcc的结构转变可以由磁驱动,并伴随着HEA中原子磁矩的显著变化,特别是当氧间隙浓度大于2.7 at.%时。此外,从广义层错能的角度研究了CoCrFeNi和CoCrFeNiOx HEA中hcp - fcc在静水压力下的转化过程,发现氧隙和磁性的协同作用促进了CoCrFeNiOx HEA中hcp - fcc的转化。间隙诱导和磁驱动的耦合结构转变为HEAs的应用开辟了新的途径。关键词:间质相变;高熵合金;磁性;第一性原理计算;基金资助:国家自然科学基金资助项目[批准号:52205433];香港特别行政区研究资助局[资助编号15219018/18E];湖南省自然科学基金项目[批准号2022JJ40608]。此外,这项工作还得到了中南大学高性能计算中心的部分支持
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引用次数: 0
Modification of the elastic field of an edge dislocation 边位错弹性场的修正
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-10-09 DOI: 10.1080/14786435.2023.2264797
J. P. Hirth
ABSTRACTThe classical description of the elastic field of an edge dislocation is modified by the addition of a line force to the Burgers vector. Also, partitioning of displacements is imposed, consistent with the topological theory of defects at interfaces, agreeing with symmetry requirements as are inherent in nonlinear or atomistic calculations. Much of the classical theory is unchanged. However, displacement fields and image effects differ.KEYWORDS: Dislocationdisclinationdisconnection AcknowledgementsHelpful comments were provided by P.M. Anderson, D.M. Barnett, and R.C. Pond. Comments by a reviewer were valuable.Disclosure statementNo potential conflict of interest was reported by the author(s).
摘要通过在Burgers向量中加入线力,对边缘位错弹性场的经典描述进行了修正。此外,位移的划分是强加的,与界面缺陷的拓扑理论一致,符合非线性或原子计算中固有的对称性要求。许多经典理论没有改变。但是,位移场和图像效果不同。关键词:脱位;脱节;断连安德森,D.M.巴奈特和R.C.庞德。审稿人的评论是有价值的。披露声明作者未报告潜在的利益冲突。
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引用次数: 0
Nonlinear optical properties of modified Möbius squared potential well: influence of electric and magnetic fields 修正Möbius平方势阱的非线性光学性质:电场和磁场的影响
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-09-20 DOI: 10.1080/14786435.2023.2256250
Aysevil Salman Durmuslar, Hassen Dakhlaoui, Emre Bahadır Al, Fatih Ungan
ABSTRACTThis work presents a numerical study on the electronic and optical properties of modified Möbius squared potential well in the presence of static electric and magnetic fields. The potential well is formed within GaAs/AlGaAs hetero structures. Schrödinger’s equation is solved within the framework of effective mass and envelope wave function approximations to get the wave functions and their corresponding energies of states. The optical absorption coefficients and relative refractive index changes are calculated via the expressions derived from the compact density matrix approach. The numerical results present strong blue shifts on the optical responses of modified Möbius squared potential well when the external electromagnetic fields are strengthening.KEYWORDS: Möbius quantum welloptical absorptionrefractive index changeselectric and magnetic fields Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementNo data associated in the manuscript.
摘要本文对修正Möbius平方势阱在静电和磁场作用下的电子和光学性质进行了数值研究。在GaAs/AlGaAs异质结构中形成势阱。在有效质量和包络波函数近似的框架内求解Schrödinger方程,得到波函数及其对应的状态能量。光吸收系数和相对折射率的变化由致密密度矩阵法导出。数值结果表明,当外加电磁场增强时,修正Möbius平方势阱的光学响应出现了较强的蓝移。关键词:Möbius量子阱光学吸收折射率变化电场和磁场披露声明作者未报告潜在利益冲突。数据可用性声明:论文中无相关数据。
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引用次数: 0
Amorphization of gold film on silicon single crystal by hardness indentation at room temperature 室温下硬度压痕法研究单晶上金膜的非晶化
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-09-14 DOI: 10.1080/14786435.2023.2255973
Akira Hatakeyama, Toshimasa Yoshiie
ABSTRACTThe formation of an amorphous gold-silicon alloy by indentation is reported. A polycrystalline gold film formed via vapour deposition on a silicon (111) substrate was indented using a Berkovich indenter with a load of 0.05 N. The indentation area was observed by transmission electron microscopy after thinning the silicon substrate from the back side (unindented surface). A set of halo rings, identified as an amorphous gold-silicon alloy was observed. A gold film on a SiO2 substrate was also used to investigate the effect of the substrate, and no amorphization was observed. The amorphization mechanism is discussed based on thermodynamics.KEYWORDS: Indentationamorphous silicontransmission electron microscopy Disclosure statementNo potential conflict of interest was reported by the author(s).
摘要报道了用压痕法制备非晶金硅合金。通过气相沉积在硅(111)衬底上形成多晶金膜,使用负载0.05 n的Berkovich压痕器压痕,从背面(未压痕表面)减薄后,通过透射电子显微镜观察压痕区域。观察到一组晕环,确定为非晶金硅合金。在SiO2衬底上覆一层金膜也被用来研究衬底的影响,没有观察到非晶化。从热力学角度讨论了非晶化机理。关键词:压痕非晶硅透射电镜披露声明作者未报告潜在利益冲突。
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引用次数: 0
Modelling of nanosensors based on localised surface plasmon resonance 基于局部表面等离子体共振的纳米传感器建模
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-09-13 DOI: 10.1080/14786435.2023.2255143
Aida Firoozi, Reza Khordad, Hamid Reza Rastegar Sedehi
ABSTRACTTo design nanosensors based on localised surface plasmon (LSP), a structure is considered consisting of metal nanoparticles and study the influence of nanoparticles size, material, geometry, and background refractive index (RI) on its performance. We propose a nanosensor based on nanoplasmonic and investigate its sensitivity. The boundary element method is employed to calculate the extinction cross-section and sensitivity of the proposed sensor. We study the effect of various parameters on LSP resonance. Our calculations about extinction, scattering, and absorption spectra have been compared with experimental data. According to the comparison, it is deduced the boundary element method provides acceptable results. It is shown that the proposed nanosensor is very sensitive to the variation of sample RI. Moreover, it is possible to adjust the required spectral range by changing the geometry and material of nanoparticles. Here, the highest sensitivity is obtained for cubic nanoparticles made of silver.KEYWORDS: Nanosensorboundary element methodplasmonic Data availability statementThe data that supports the findings of this study are available from the corresponding author upon reasonable request.Disclosure statementNo potential conflict of interest was reported by the authors.Additional informationFundingThe authors declare that no funds, grants, or other support were received during the preparation of this manuscript.
摘要为了设计基于局域表面等离子体(LSP)的纳米传感器,考虑了金属纳米粒子的结构,研究了纳米粒子的尺寸、材料、几何形状和背景折射率(RI)对其性能的影响。提出了一种基于纳米等离子体的纳米传感器,并对其灵敏度进行了研究。采用边界元法计算了该传感器的消光截面和灵敏度。研究了不同参数对LSP共振的影响。我们计算的消光、散射和吸收光谱与实验数据进行了比较。通过比较,得出边界元法的计算结果是可以接受的。结果表明,该传感器对样品RI的变化非常敏感。此外,可以通过改变纳米粒子的几何形状和材料来调整所需的光谱范围。在这里,由银制成的立方纳米颗粒获得了最高的灵敏度。关键词:纳米传感器边界元方法等离子体数据可用性声明支持本研究结果的数据可根据通讯作者的合理要求提供。披露声明作者未报告潜在的利益冲突。作者声明在撰写本文期间没有收到任何资金、资助或其他支持。
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引用次数: 0
Anomaly detection for structural formation analysis by autoencoders: application to soft matters 用自编码器分析构造的异常检测:在软物质上的应用
IF 1.6 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-09-07 DOI: 10.1080/14786435.2023.2251408
Takamichi Terao
ABSTRACT Machine-learning-based computational methods for structural analysis have been proposed to study colloidal systems. However, most of these methods are based on supervised learning, which suffers from the fundamental difficulty that neural networks cannot correctly discriminate a system that has not been learned in advance. To solve this problem, an anomaly detection method that uses an autoencoder (AE) to distinguish systems with unknown structures was developed. The performance of an AE and a convolutional AE was evaluated, and the properties exhibited by the trained and untrained images in the latent space of the AE with dimensionality reduction were clarified.
基于机器学习的结构分析计算方法已被提出用于研究胶体系统。然而,这些方法中的大多数都是基于监督学习的,这面临着神经网络无法正确区分未事先学习的系统的根本困难。为了解决这一问题,提出了一种利用自编码器(AE)识别结构未知系统的异常检测方法。评价了声发射和卷积声发射的性能,阐明了经过训练和未训练的图像在降维声发射的潜在空间中所表现出的特性。
{"title":"Anomaly detection for structural formation analysis by autoencoders: application to soft matters","authors":"Takamichi Terao","doi":"10.1080/14786435.2023.2251408","DOIUrl":"https://doi.org/10.1080/14786435.2023.2251408","url":null,"abstract":"ABSTRACT Machine-learning-based computational methods for structural analysis have been proposed to study colloidal systems. However, most of these methods are based on supervised learning, which suffers from the fundamental difficulty that neural networks cannot correctly discriminate a system that has not been learned in advance. To solve this problem, an anomaly detection method that uses an autoencoder (AE) to distinguish systems with unknown structures was developed. The performance of an AE and a convolutional AE was evaluated, and the properties exhibited by the trained and untrained images in the latent space of the AE with dimensionality reduction were clarified.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"35 1","pages":"2013 - 2028"},"PeriodicalIF":1.6,"publicationDate":"2023-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77284164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Electronic and optical properties of eccentric two dimensional quantum rings subjected to transverse tilted magnetic field 横向倾斜磁场作用下偏心二维量子环的电子和光学性质
IF 1.6 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-08-29 DOI: 10.1080/14786435.2023.2248898
D. Senouci, D. Nasri, C. Duque
ABSTRACT Within the effective mass approximation framework, the electronic and optical properties of GaAs-based two-dimensional eccentric quantum rings subjected to a transverse magnetic field with an inclination θ-angle to the x-axis are investigated using a two-dimensional diagonalisation method. The results show that the electron energy spectra in concentric quantum rings reveal transparency to the action of magnetic field orientation, contrary to their optical properties, which turn out to be anisotropic with this later. In addition, the eccentricity preserves the absorption coefficient spectra for y-polarisation for all orientations of the magnetic field qualitatively, while those of x-polarisation are significantly modified by eccentricity and magnetic field. Specific peak transitions occurring at specific magnetic field values and θ-angle can be used as a signature of magnetic field orientation and eccentricity.
在有效质量近似框架内,利用二维对角化方法研究了gaas基二维偏心量子环在与x轴倾斜θ-角的横向磁场作用下的电子和光学性质。结果表明,同心量子环中的电子能谱对磁场取向的作用是透明的,这与它们的光学性质相反,后来证明它们是各向异性的。此外,偏心率定性地保留了y极化的吸收系数光谱,而x极化的吸收系数光谱受到偏心率和磁场的显著改变。在特定磁场值和θ-角处出现的特定峰值跃迁可以作为磁场取向和偏心率的标志。
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引用次数: 0
Initial structural transformation of Mg-Sm binary alloys during early isothermal aging Mg-Sm二元合金在早期等温时效过程中的初始组织转变
IF 1.6 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-08-26 DOI: 10.1080/14786435.2023.2251899
Yiqiang Hao, J. Zheng, Xia Chen, Bin Chen
ABSTRACT The initial structural transformation of Mg-Sm binary alloys on early isothermal aging is investigated by first-principles calculations. There are three typical precipitate structures in this period, namely hexagonal structure, continuous zigzag structure, and discontinuous zigzag structure (˅˄ structure), which are the main transition state structures formed. The formation of clusters is a dynamic process needing to combine vacancy formation and migrations. Among these structures, the lower vacancy formation energy and dilute mixing energy (byproducts of the solute-vacancy binding energy calculation) make hexagonal clusters more possible to form and explain experimental observation of hexagonal structure abundant existing in the matrix, although its formation energy is slightly higher. Furthermore, vacancy-assisted diffusion in doped Mg lattices is calculated using the nudge elastic band method to investigate the kinetics of the cluster formation.
{"title":"Initial structural transformation of Mg-Sm binary alloys during early isothermal aging","authors":"Yiqiang Hao, J. Zheng, Xia Chen, Bin Chen","doi":"10.1080/14786435.2023.2251899","DOIUrl":"https://doi.org/10.1080/14786435.2023.2251899","url":null,"abstract":"ABSTRACT The initial structural transformation of Mg-Sm binary alloys on early isothermal aging is investigated by first-principles calculations. There are three typical precipitate structures in this period, namely hexagonal structure, continuous zigzag structure, and discontinuous zigzag structure (˅˄ structure), which are the main transition state structures formed. The formation of clusters is a dynamic process needing to combine vacancy formation and migrations. Among these structures, the lower vacancy formation energy and dilute mixing energy (byproducts of the solute-vacancy binding energy calculation) make hexagonal clusters more possible to form and explain experimental observation of hexagonal structure abundant existing in the matrix, although its formation energy is slightly higher. Furthermore, vacancy-assisted diffusion in doped Mg lattices is calculated using the nudge elastic band method to investigate the kinetics of the cluster formation.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"10 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2023-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88892924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Changes over time in ferroelectricity of nanocomposites containing cellulose combined with [NH4][Zn(HCOO)3] 纤维素与[NH4][Zn(HCOO)3]复合纳米材料铁电性随时间的变化
IF 1.6 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-08-24 DOI: 10.1080/14786435.2023.2248456
H. Nguyen
ABSTRACT For the first time, a composite based on a ferroelectric metal-organic framework of [NH4][Zn(HCOO)3] combined with nanocellulose at different cellulose concentrations from 0 to 75 wt% was synthesised to investigate the changes over time in phase transition and ferroelectric switching. A comparative study for fresh samples and the samples after 288 h was conducted. Electrophysical parameters were measured in a temperature range of 140 to 245 K under a weak electric field with an amplitude of 2 V.cm−1 at a frequency of 1 kHz. The results indicated that the increase in cellulose content led to increasing the phase transition temperature from 190.1 to 238.5 K. Besides, the coercive field was also found to increase from 3.78 to 14.12 kV.cm−1 along with the reduction of dielectric permittivity and maximum polarisation. After 288 h, this phase transition decreased significantly over time even to 231.6 K in the case of highest cellulose content (75 wt%). Meanwhile, the coercive field was found to decrease from 14.12 to 10.57 kV.cm−1. Remarkable changes were detected for samples with cellulose content of higher 25 wt%. The weaker interaction between ferroelectric part and cellulose over time due to the softness of cellulose was responsible for the obtained phenomena.
本文首次合成了一种基于铁电金属-有机骨架[NH4][Zn(HCOO)3]与不同浓度(0 ~ 75% wt%)的纳米纤维素结合的复合材料,以研究其相变和铁电开关随时间的变化。对新鲜样品和288 h后的样品进行对比研究。在温度范围为140 ~ 245k、振幅为2v的弱电场条件下测量了电物理参数。cm−1,频率为1khz。结果表明,纤维素含量的增加导致相变温度由190.1 K提高到238.5 K。此外,顽压场也从3.78 kV增加到14.12 kV。Cm−1同时降低介电常数和最大极化。288 h后,随着时间的推移,这种相变显著下降,甚至在纤维素含量最高(75% wt%)的情况下达到231.6 K。同时,发现矫顽力场从14.12减小到10.57 kV.cm−1。对于纤维素含量高于25%的样品,检测到显著的变化。随着时间的推移,由于纤维素的柔软性,铁电部分与纤维素之间的相互作用减弱,这是造成上述现象的原因。
{"title":"Changes over time in ferroelectricity of nanocomposites containing cellulose combined with [NH4][Zn(HCOO)3]","authors":"H. Nguyen","doi":"10.1080/14786435.2023.2248456","DOIUrl":"https://doi.org/10.1080/14786435.2023.2248456","url":null,"abstract":"ABSTRACT For the first time, a composite based on a ferroelectric metal-organic framework of [NH4][Zn(HCOO)3] combined with nanocellulose at different cellulose concentrations from 0 to 75 wt% was synthesised to investigate the changes over time in phase transition and ferroelectric switching. A comparative study for fresh samples and the samples after 288 h was conducted. Electrophysical parameters were measured in a temperature range of 140 to 245 K under a weak electric field with an amplitude of 2 V.cm−1 at a frequency of 1 kHz. The results indicated that the increase in cellulose content led to increasing the phase transition temperature from 190.1 to 238.5 K. Besides, the coercive field was also found to increase from 3.78 to 14.12 kV.cm−1 along with the reduction of dielectric permittivity and maximum polarisation. After 288 h, this phase transition decreased significantly over time even to 231.6 K in the case of highest cellulose content (75 wt%). Meanwhile, the coercive field was found to decrease from 14.12 to 10.57 kV.cm−1. Remarkable changes were detected for samples with cellulose content of higher 25 wt%. The weaker interaction between ferroelectric part and cellulose over time due to the softness of cellulose was responsible for the obtained phenomena.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"36 1","pages":"1999 - 2012"},"PeriodicalIF":1.6,"publicationDate":"2023-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82346796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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