Journal of Materiomics最新文献

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A multi-objective, multi-interpretable machine learning demonstration verified by domain knowledge for ductile thermoelectric materials 通过领域知识验证韧性热电材料的多目标、多解释机器学习演示
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-28 DOI: 10.1016/j.jmat.2024.04.011
Xiangdong Wang , Yan Cao , Jialin Ji , Ye Sheng , Jiong Yang , Xuezhi Ke
{"title":"A multi-objective, multi-interpretable machine learning demonstration verified by domain knowledge for ductile thermoelectric materials","authors":"Xiangdong Wang ,&nbsp;Yan Cao ,&nbsp;Jialin Ji ,&nbsp;Ye Sheng ,&nbsp;Jiong Yang ,&nbsp;Xuezhi Ke","doi":"10.1016/j.jmat.2024.04.011","DOIUrl":"10.1016/j.jmat.2024.04.011","url":null,"abstract":"<div><div>Multi-objective machine learning (ML) methods are widely used in the field of materials because material optimizations are always multi-objective. Traditional multi-objective optimization methods mainly use a combination of hierarchical single-objective optimization. However, this strategy often has difficulty in finding features that can optimize multiple objectives simultaneously. In this work, taking the two objectives of ductility and thermoelectric performance as examples, interpretable and explainable ML strategies are used to find features that can simultaneously optimize multiple objectives. Specifically, SHAP and SISSO are applied for qualitative analysis and quantitative analysis between key features and target values. Both SISSO and SHAP show that EN(ab)<sub>A/B</sub> and <em>V</em> are both positively correlated with <em>zT</em> and negatively correlated with Pugh's ratio. Furthermore, domain knowledge helps to rationalize the two favorable features. The compounds with large EN(ab)<sub>A/B</sub> tend to have high band degeneracies, resulting in high <em>zT</em>. High EN(ab)<sub>A/B</sub> correspond to weak B–X bonds, reducing the <em>G</em> and Pugh's ratio, and improving the ductility of materials. On the other hand, large <em>V</em> will cause small <em>G</em>, which is beneficial to small Pugh's ratio and large <em>zT</em> (<em>via</em> low <em>κ</em><sub>L</sub>). The present work demonstrates the significance of multi-objective optimization and domain knowledge in the development of materials informatics.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100886"},"PeriodicalIF":8.4,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427868","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
A novel cellulose-derived graphite carbon with abundant defects for excellent environmental adaptability and superior wideband microwave absorbents 一种具有丰富缺陷的新型纤维素衍生石墨碳,可提供出色的环境适应性和卓越的宽带微波吸收剂
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-23 DOI: 10.1016/j.jmat.2024.04.007
{"title":"A novel cellulose-derived graphite carbon with abundant defects for excellent environmental adaptability and superior wideband microwave absorbents","authors":"","doi":"10.1016/j.jmat.2024.04.007","DOIUrl":"10.1016/j.jmat.2024.04.007","url":null,"abstract":"<div><div>It is still an enormous challenge to regulate microstructure of pure carbonaceous electromagnetic (EM) wave absorbents in order to gain superior wideband microwave absorption (MA) with environmentally adaptive ability. Herein, the novel pure cellulose-derived graphite carbon materials (CGC) with abundant defects were fabricated via the self-assembly strategy combined with simple carbonization for the first time. The EM and MA performance of as-prepared CGC with different carbonization temperatures were studied in detail. The minimum reflection loss of CGC was up to −46.2 dB (over 99.99% MA) at only 1.42 mm, and the maximum effective absorption bandwidth (EAB<sub>max</sub>, RL &lt; −10 dB) was as wide as 6.32 GHz. The greatly improved MA of pure carbon materials outperformed those of many previously reported carbon-based composite absorbents with tedious preparation process. The excellent MA property was attributed to the optimal synergy of good impedance matching and satisfactory EM attenuation capability. Besides, the CGC still retains a strong and broadband MA ability in the simulated real harsh environmental conditions (acid rain/alkaline solution, salt spray and strong UV exposure). Hence, the CGC is believed to be a very promising candidate as high-efficiency EM wave absorbents with wide frequency and excellent environmental adaptability for practical application.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100881"},"PeriodicalIF":8.4,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141134815","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
Ultrahigh average zT realized in polycrystalline SnSe0.95 materials through Sn stabilizing and carrier modulation 通过锡稳定和载流子调制在多晶 SnSe0.95 材料中实现超高平均 zT
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-22 DOI: 10.1016/j.jmat.2024.04.006
{"title":"Ultrahigh average zT realized in polycrystalline SnSe0.95 materials through Sn stabilizing and carrier modulation","authors":"","doi":"10.1016/j.jmat.2024.04.006","DOIUrl":"10.1016/j.jmat.2024.04.006","url":null,"abstract":"<div><div>The average <em>zT</em> determines the conversion efficiency, and the power factor plays an important role in average <em>zT</em> value. However, the inadequate electrical conductivity of SnSe materials seriously limits its application. Herein, the TaCl<sub>5</sub>-doped in polycrystalline SnSe<sub>0.95</sub> materials synthesized using the melting method and combined with spark plasma sintering technology achieves a <em>zT</em> value of 1.64 at 773 K and a record <em>zT</em><sub>ave</sub> of 0.62 from 323 K to 773 K. The electrical conductivity increases due to the released electron carrier induced by effective TaCl<sub>5</sub> doping. According to the DFT calculation, the energy band of TaCl<sub>5</sub>-doped samples is narrowed, which can enhance the electron transport. Besides, the Seebeck coefficient is maintained at an elevated level as a result of the incorporation of the heavy element Ta. Due to the significantly enhanced electrical conductivity and maintained high Seebeck coefficient, the power factor reaches to 622 μW·m<sup>−1</sup>·K<sup>−2</sup> at 773 K for the SnSe<sub>0.95</sub> + 1.75% (in mass) TaCl<sub>5</sub> sample, which is almost 21 times higher than that of the pristine sample. Simultaneously, a high average power factor value of 334 μW·m<sup>−1</sup>·K<sup>−2</sup> for the SnSe<sub>0.95</sub> + 1.75% (in mass) TaCl<sub>5</sub> sample from 323 to 773 K was obtained. It is surprisingly found that the Ta element plays another important role to improve the stability of SnSe<sub>0.95</sub> by forming Ta<sub>2</sub>Sn<sub>3</sub> and removing the low melting point Sn, which usually existed in n-type SnSe samples, resulting in the decreased lattice thermal conductivity. A low lattice thermal conductivity value of 0.24 W·m<sup>−1</sup>·K<sup>−1</sup> was also obtained for the SnSe<sub>0.95</sub> + 2.0% (in mass) TaCl<sub>5</sub> sample at 773 K due to the multiscale defects. Consequently, the SnSe<sub>0.95</sub> + 2.0% (in mass) TaCl<sub>5</sub> sample obtains a peak <em>zT</em> value of 1.64 at 773 K and a record <em>zT</em><sub>ave</sub> of 0.62 from 323 to 773 K, and the theoretically calculated conversion efficiency reaches 11.2%, it can be utilized for power generation and/or cooling at a broad temperature range. This strategy of introducing high-valence halides with heavy element can optimize the thermoelectric performance for other material systems.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100880"},"PeriodicalIF":8.4,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141134960","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
A novel approach for brazing MgF2 ceramic to TA15 alloy using AgCu/GH4169/Bi2O3B2O3ZnO composite braze fillers 使用 AgCu/GH4169/Bi2O3-B2O3-ZnO 复合钎焊填料将 MgF2 陶瓷钎焊到 TA15 合金的新方法
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-22 DOI: 10.1016/j.jmat.2024.04.004
{"title":"A novel approach for brazing MgF2 ceramic to TA15 alloy using AgCu/GH4169/Bi2O3B2O3ZnO composite braze fillers","authors":"","doi":"10.1016/j.jmat.2024.04.004","DOIUrl":"10.1016/j.jmat.2024.04.004","url":null,"abstract":"<div><p>A two-step brazing process was successfully employed to join MgF<sub>2</sub> ceramic and TA15 alloy using eutectic Ag<img>28% (in mass fraction) Cu alloy and Bi<sub>2</sub>O<sub>3</sub><img>B<sub>2</sub>O<sub>3</sub><img>ZnO (BBZ) glass as fillers, by introducing a 100 μm thick GH4169 interlayer. Multiscale characterization revealed that interdiffusion and reaction occurred at the joint interfaces. As a result, a reliable joint system consisting of TA15/TiCu/TiCu<sub>2</sub>Al/Ag(s,s) + Cu(s,s)/TiCu<sub>2</sub>Al/Ti<img>Cu<img> Ni + Ag-rich layer/GH4169/nano-oxide layer/glass/Mg<sub>3</sub>(BO<sub>3</sub>)F<sub>3</sub>+MgO + MgF<sub>2</sub> reaction layer/MgF<sub>2</sub> was formed. The GH4169-interlayer exhibited adaptive compatibility though its interaction with Ag<img>Cu and BBZ glass fillers, effectively accommodating strong interface bonding and thermal mismatch stress between TA15 and MgF<sub>2</sub> substrates. It shows an excellent shear strength (32 MPa, at room temperature) as well as thermal cycling stability without any cracking or spallation observed after the 20 thermal shock cycles between room temperature and 300 °C. It provides valuable insights into designing highly reliable ceramic/metal joints that demonstrate superior stability and adaptability in specific applications.</p></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100878"},"PeriodicalIF":8.4,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824001035/pdfft?md5=8f73683a05f33d8980216c011a1caa29&pid=1-s2.0-S2352847824001035-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141133494","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
A lead-free KNN-based, co-fired multilayered piezoceramic energy harvester with a high output current and power 基于 KNN 的无铅共烧多层压电陶瓷能量收集器,具有高输出电流和功率
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-19 DOI: 10.1016/j.jmat.2024.04.003
{"title":"A lead-free KNN-based, co-fired multilayered piezoceramic energy harvester with a high output current and power","authors":"","doi":"10.1016/j.jmat.2024.04.003","DOIUrl":"10.1016/j.jmat.2024.04.003","url":null,"abstract":"<div><p>To date, most of the reported piezoelectric energy harvesters (PEHs) use lead-based Pb(Zr,Ti)O<sub>3</sub> (PZT) piezoceramic family, which is obviously harmful to the environment. In recent years, the PEHs constructed with lead-free piezoceramics have been developed rapidly. However, their force-to-electric (<em>F</em>–<em>E</em>) output performances are still unsatisfactory. To address this issue, here we present a PEH assembled with lead-free potassium sodium niobate (KNN) based co-fired multilayered piezoceramics (MLPCs), which show a high output current and power. First, high-quality KNN-based MLPCs are prepared by tape-casting process. Each MLPC contains 11 piezoceramic layers, and the cross-section SEM image of the MLPC indicates that the ceramic layers are well connected with the Ag/Pd inner electrode layers. The <em>d</em><sub>33</sub> of a single MLPC reaches up to 4675 pC/N. The <em>F</em>–<em>E</em> output performance of KNN-MLPC based PEH is then tested. The inherent advantages of multilayered ceramics enable the PEH to achieve a peak-to-peak output current of up to 1.48 mA and a peak-to-peak output power of 2.19 mW under a harmonic force load of 6 kN at 14 Hz. Finally, the PEH is tested to validate its practical application in real road environments, demonstrating its promising for the use of self-powered monitoring sensors for collecting traffic data.</p></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100876"},"PeriodicalIF":8.4,"publicationDate":"2024-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824001011/pdfft?md5=2e67c96c9bd5e107844e144bed7292f1&pid=1-s2.0-S2352847824001011-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141145561","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
Superior ablation resistance of C/C–HfCSiC composite sharp leading edges above 2500 °C prepared by precursor infiltration and pyrolysis 前驱体浸润和热解法制备的 C/C-HfC-SiC 复合材料锋利前缘在 2500 ℃ 以上具有优异的耐烧蚀性
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-17 DOI: 10.1016/j.jmat.2024.04.005
{"title":"Superior ablation resistance of C/C–HfCSiC composite sharp leading edges above 2500 °C prepared by precursor infiltration and pyrolysis","authors":"","doi":"10.1016/j.jmat.2024.04.005","DOIUrl":"10.1016/j.jmat.2024.04.005","url":null,"abstract":"<div><div>HfC<img>SiC-modified carbon/carbon composite (C/C–HfC<img>SiC) sharp leading edges (SLEs) were prepared <em>via</em> precursor infiltration and pyrolysis for potential hypersonic applications. The effect of SiC proportion on the ablation behavior of the SLEs under oxyacetylene flames with 2.38 MW/m<sup>2</sup> and 4.18 MW/m<sup>2</sup> was investigated. The preferred sample with a volume ratio of HfC to SiC of 0.74 possessed almost zero degradation (linear recession rate 0.6 μm/s) up to a temperature of 2371 °C. As the temperature increases to 2527 °C in the latter condition, the SLE with less SiC (the volume ratio of HfC to SiC is 1.10) exhibited a linear recession rate of 1.03 μm/s during cyclic ablation of 3 × 40 s. Relatively more SiC addition is favorable under lower heat flux due to the better oxygen barrier performance of the scale. However, superior ablation resistance is available under higher heat flux with less SiC addition due to the higher thermal stability of the resulting oxide scale.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100879"},"PeriodicalIF":8.4,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141057759","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
Colossal permittivity with ultra-wide temperature stability in Bi + Ca co-doped BaTiO3 Bi + Ca 共掺杂 BaTiO3 中具有超宽温度稳定性的巨大介电常数
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-16 DOI: 10.1016/j.jmat.2024.03.019
{"title":"Colossal permittivity with ultra-wide temperature stability in Bi + Ca co-doped BaTiO3","authors":"","doi":"10.1016/j.jmat.2024.03.019","DOIUrl":"10.1016/j.jmat.2024.03.019","url":null,"abstract":"<div><p>The poor temperature stability of the BaTiO<sub>3</sub> ceramic has always been the main problem limiting their application. This situation has been improved but sacrifices the intrinsic polarization, which significantly reduces the dielectric constant. In this work, the mechanism of multiple polarization was creatively introduced, and the temperature stability and dielectric properties of BaTiO<sub>3</sub>-based ceramics are simultaneously enhanced. In particular, the Ba<sub>0.9925</sub>Bi<sub>0.005</sub>Ti<sub>0.995</sub>Ca<sub>0.005</sub>O<sub>2.995</sub> (BBTC0.5) ceramic sample achieved excellent temperature stability (−14.8% to 8.85%) over an ultra-wide temperature range (−47 to 400 °C) and exhibited colossal permittivity (27,125, 25 °C, 1 kHz) and low dielectric loss (0.07, 25 °C, 1 kHz). The dielectric properties, complex impedance spectra combined with XPS results indicate that the defective dipole clusters (<span><math><mrow><msup><mtext>Ti</mtext><mrow><mn>3</mn><mo>+</mo></mrow></msup><mo>-</mo><msubsup><mi>V</mi><mi>O</mi><mrow><mo>.</mo><mo>.</mo></mrow></msubsup><mo>-</mo><msup><mtext>Ti</mtext><mrow><mn>3</mn><mo>+</mo></mrow></msup></mrow></math></span>, <span><math><mrow><msubsup><mtext>Bi</mtext><mtext>Ba</mtext><mo>.</mo></msubsup></mrow></math></span> and <span><math><mrow><msubsup><mtext>Ca</mtext><mtext>Ti</mtext><mo>″</mo></msubsup><mo>-</mo><msubsup><mi>V</mi><mi>O</mi><mrow><mo>.</mo><mo>.</mo></mrow></msubsup></mrow></math></span>) along with surface effects lead to colossal permittivity effect. More importantly, SEM images show the presence of the second phase at grain boundaries, which prevent the carriers within the grains from accumulating at the grain boundaries. As a result, the dielectric loss was reduced and the temperature stability was further extended. This strategy breaks the traditional limitation of single/noncomprehensive enhancement by single-polarization mechanism, and is of great theoretical and practical significance to promote the research and application of high-performance BaTiO<sub>3</sub>-based ceramic materials.</p></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100877"},"PeriodicalIF":8.4,"publicationDate":"2024-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824001023/pdfft?md5=e20ef4ac502a4d6c4175091a8cc17054&pid=1-s2.0-S2352847824001023-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141038096","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
Transparent electro-optic ceramics: Processing, materials, and applications 透明电光陶瓷:加工、材料和应用
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-13 DOI: 10.1016/j.jmat.2024.04.002
{"title":"Transparent electro-optic ceramics: Processing, materials, and applications","authors":"","doi":"10.1016/j.jmat.2024.04.002","DOIUrl":"10.1016/j.jmat.2024.04.002","url":null,"abstract":"<div><p>Transparent electro-optic (EO) oxide ceramics are known for their rapid EO effects. EO ceramics have several advantages over single-crystals, including variable size and shape, controllable chemical composition, superior mechanical properties, and low cost. Synthesis of high-performance transparent EO ceramics requires high purity of raw materials, high density, homogeneous composition, uniform grain size, and relatively wide bandgap. Powder synthesis and sintering are two of the critical steps involved in the fabrication of highly transparent EO ceramics. Using high-activity precursor powders has been effective in fabricating high-density ceramics that demonstrate excellent EO performance. The sintering process plays a crucial role in achieving this result, and currently, there are several sintering methods available for producing high-density ceramics, including hot-pressing, hot isostatic pressing, and spark plasma sintering. This review summarizes the recent progress in materials and processes used to develop transparent EO ceramics, including those based on lead zirconate titanate, lead magnesium niobate-lead titanate, and lead-free potassium sodium niobate. In addition, several novel applications of transparent EO ceramics, including light shutters, spectral filters, optical memory, as well as image storage and displays are reviewed. In the end, the review concludes with a discussion of future trends and perspectives.</p></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100872"},"PeriodicalIF":8.4,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S235284782400087X/pdfft?md5=a97ce51acaa1bff0e677cf196407e646&pid=1-s2.0-S235284782400087X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141032615","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
Simultaneous optimization of power factor and thermal conductivity via charge transfer effect and enhanced scattering of phonons in Si80Ge20P1/CoSi2 composites 通过 Si80Ge20P1/CoSi2 复合材料中的电荷转移效应和声子散射增强效应同时优化功率因数和热导率
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-12 DOI: 10.1016/j.jmat.2024.03.017
{"title":"Simultaneous optimization of power factor and thermal conductivity via charge transfer effect and enhanced scattering of phonons in Si80Ge20P1/CoSi2 composites","authors":"","doi":"10.1016/j.jmat.2024.03.017","DOIUrl":"10.1016/j.jmat.2024.03.017","url":null,"abstract":"<div><p>SiGe based alloy is a promising medium-high temperature thermoelectric material that has been applied in the field of aerospace exploration. So far, utilizing the second phase to promote the scattering of phonons is a common way to improve the thermoelectric performance of SiGe based alloy, but this often deteriorates the electrical properties. In this study, the Si<sub>80</sub>Ge<sub>20</sub>P<sub>1</sub>/CoSi<sub>2</sub> composites have been prepared by mechanical alloying and spark plasma sintering, and the content of cobalt silicide (CoSi<sub>2</sub>) nanoparticles have been manipulated. Since the CoSi<sub>2</sub> nanoparticles possess higher carrier concentration and smaller work function than the Si<sub>80</sub>Ge<sub>20</sub>P<sub>1</sub> matrix, the carrier concentrations of composites have been pushed up due the charge transfer effect. Meanwhile, the formation of nano-sized phase interfaces and stacking faults in the composites has enhanced the scattering of low-frequency phonons. As a result, the optimal power factor of 3.41 mW⋅m<sup>−1</sup>⋅K<sup>−2</sup> and thermal conductivity of 2.29 W⋅m<sup>−1</sup>⋅K<sup>−1</sup> have been achieved, and the corresponding <em>zT</em> reaches up to 1.3 in the Si<sub>80</sub>Ge<sub>20</sub>P<sub>1</sub>+0.5% CoSi<sub>2</sub> (in mole) composite at 873 K. This work provides a new idea for developing the performance of SiGe based alloy.</p></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100874"},"PeriodicalIF":8.4,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000893/pdfft?md5=3efe9256cd1334e3c317f5133fe53c4c&pid=1-s2.0-S2352847824000893-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141052932","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
Vacancy modulation dramatically enhances the thermoelectric performance of InTe single crystal 空位调制显著提高碲化镉单晶的热电性能
IF 8.4 1区 材料科学
Journal of Materiomics Pub Date : 2024-05-11 DOI: 10.1016/j.jmat.2024.03.018
{"title":"Vacancy modulation dramatically enhances the thermoelectric performance of InTe single crystal","authors":"","doi":"10.1016/j.jmat.2024.03.018","DOIUrl":"10.1016/j.jmat.2024.03.018","url":null,"abstract":"<div><p>InTe single crystals have demonstrated great promise in the field of thermoelectric materials, particularly when oriented along the [110] direction. This specific crystal orientation exhibits higher electronic conductivity and lower thermal conductivity compared to other orientations of InTe. Through first-principles calculations, we identified the anisotropic valence band and phonon dispersion as the underlying factors. Moreover, reducing the density of In<sup>+</sup> vacancies in InTe was found to lower the band effective mass and modulate carrier scattering, enhancing the material quality factor (<em>B</em>). To explore these findings, we systematically grew InTe single crystals, achieving exceptional thermoelectric performance. A record-breaking power factor of 12.0 μW·cm<sup>−1</sup>·K<sup>−2</sup> and a dimensionless figure of merit (<em>zT</em>) of 0.5 at room temperature were obtained. Notably, InTe crystals oriented along [110] with low In<sup>+</sup> vacancy density exhibited the highest average <em>zT</em> of 0.63 among InTe-based thermoelectric materials within the 300–473 K temperature range. Furthermore, we introduced an effective method of reducing In<sup>+</sup> vacancies through Indium vapor annealing, resulting in the highest reported carrier mobility of 182 cm<sup>2</sup>·V<sup>−1</sup>·s<sup>−1</sup> for InTe. Our study highlights the potential for improving InTe's thermoelectric performance near room temperature through vacancy modulation and crystal orientation.</p></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 2","pages":"Article 100875"},"PeriodicalIF":8.4,"publicationDate":"2024-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S235284782400090X/pdfft?md5=3b3cc951e56a469a11e805ca8dd6badf&pid=1-s2.0-S235284782400090X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141047374","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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