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Prediction of optical band gap of β-(AlxGa1-x)2O3 using material informatics 利用材料信息学预测β-(AlxGa1-x)2O3的光学带隙
Materials Discovery Pub Date : 2018-03-01 DOI: 10.1016/J.MD.2018.06.001
Edward Swinnich, Yash Jayeshbhai Dave, E. Pitman, S. Broderick, B. Mazumder, Jung‐Hun Seo
{"title":"Prediction of optical band gap of β-(AlxGa1-x)2O3 using material informatics","authors":"Edward Swinnich, Yash Jayeshbhai Dave, E. Pitman, S. Broderick, B. Mazumder, Jung‐Hun Seo","doi":"10.1016/J.MD.2018.06.001","DOIUrl":"https://doi.org/10.1016/J.MD.2018.06.001","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"142 16","pages":"1-5"},"PeriodicalIF":0.0,"publicationDate":"2018-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91403023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 15
Fabrication of Poly (d, l- Alanine)/minerals substituted hydroxyapatite bio-composite for bone tissue applications 聚(d, l-丙氨酸)/矿物质替代羟基磷灰石生物复合材料的制备及其骨组织应用
Materials Discovery Pub Date : 2018-03-01 DOI: 10.1016/J.MD.2018.07.001
P. Lavanya, N. Vijayakumari
{"title":"Fabrication of Poly (d, l- Alanine)/minerals substituted hydroxyapatite bio-composite for bone tissue applications","authors":"P. Lavanya, N. Vijayakumari","doi":"10.1016/J.MD.2018.07.001","DOIUrl":"https://doi.org/10.1016/J.MD.2018.07.001","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"102 1","pages":"14-18"},"PeriodicalIF":0.0,"publicationDate":"2018-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79365214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Ag- and B-TiO2 nanostructures: Preparation, characterization and their antileishmanial activity Ag和B-TiO2纳米结构的制备、表征及其抗利什曼原虫活性
Materials Discovery Pub Date : 2018-01-01 DOI: 10.1016/j.md.2018.01.001
Cansu Noberi , Cengiz Kaya
{"title":"Ag- and B-TiO2 nanostructures: Preparation, characterization and their antileishmanial activity","authors":"Cansu Noberi , Cengiz Kaya","doi":"10.1016/j.md.2018.01.001","DOIUrl":"https://doi.org/10.1016/j.md.2018.01.001","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"9 ","pages":"23-29"},"PeriodicalIF":0.0,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2018.01.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72100165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Synthesis, structural, thermal and dielectric properties of graphene oxide based barium titinate composite films: Possible materials for embedded capacitors 氧化石墨烯基钛酸钡复合膜的合成、结构、热性能和介电性能:嵌入式电容器的可能材料
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/j.md.2018.04.001
M. Sohail , M. Saleem Khan , Noor Saeed , M. Arif , M. Irfan , M. Omer
{"title":"Synthesis, structural, thermal and dielectric properties of graphene oxide based barium titinate composite films: Possible materials for embedded capacitors","authors":"M. Sohail ,&nbsp;M. Saleem Khan ,&nbsp;Noor Saeed ,&nbsp;M. Arif ,&nbsp;M. Irfan ,&nbsp;M. Omer","doi":"10.1016/j.md.2018.04.001","DOIUrl":"https://doi.org/10.1016/j.md.2018.04.001","url":null,"abstract":"<div><p><span>Graphene oxide (GO) based Barium titinate (BaTiO</span><sub>3</sub><span>) biphasic composite films were prepared by applying </span><em>in-situ</em> modified Hummer and <em>ex-situ</em> one pot blending techniques. Fourier transform infrared (FT-IR) and Ultraviolet-visible (UV–vis) spectroscopy confirmed the synthesis and composite formation of GO and GO-BaTiO<sub>3</sub> composites. Glass transition (T<sub>g</sub><span><span>) and crystallization temperature (Tc) values were obtained from TGA. X-ray diffraction was performed for a preliminary phase and structural analysis. Extensive </span>dielectric and conductivity data was analyzed in the frequency range from 1 MHz to 3 GHz at ambient temperature. The results suggest the suitability of the prepared materials for applications in embedded capacitors.</span></p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"10 ","pages":"Pages 29-36"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2018.04.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
UV–visible downshifting in CdWO4:Ce3+ nanosized phosphor CdWO4:Ce3+纳米荧光粉的紫外-可见光降频
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/j.md.2018.03.001
V.B. Pawade , R. Birmod , Aishwarya Waghmare , K.V. Dabre , S.J. Dhoble
{"title":"UV–visible downshifting in CdWO4:Ce3+ nanosized phosphor","authors":"V.B. Pawade ,&nbsp;R. Birmod ,&nbsp;Aishwarya Waghmare ,&nbsp;K.V. Dabre ,&nbsp;S.J. Dhoble","doi":"10.1016/j.md.2018.03.001","DOIUrl":"https://doi.org/10.1016/j.md.2018.03.001","url":null,"abstract":"<div><p>In this paper, the synthesis of Ce<sup>3+</sup> doped CdWO<sub>4</sub><span><span> nanophosphor and its downshifting properties is presented. The reported nanosized phosphor was synthesized by low cost and low-temperature wet chemical method<span><span>. Phase purity and crystallite size were measured by </span>XRD and </span></span>HRTEM<span> techniques, and photoluminescence characterization was carried out for its downshifting properties. The XRD pattern reveals that the CdWO</span></span><sub>4</sub> has a monoclinic structure and it is in good agreement with standard PDF pattern. HRTEM images reveal that the phosphor has nanoflakes and nanogranules structural morphology. The present phosphor CdWO<sub>4</sub>:Ce<sup>3+</sup> shows good downshifting property and converts the broad ultraviolet band (ranging from 220 to 400 nm and peaking at 285 nm) into a visible spectral band extending from 400 to 650 nm and peaking at 474 nm. The excitation and emission spectra are analyzed by curve fitting using the Gaussian function for the contribution of the 5d-4f allowed the transition of Ce<sup>3+</sup> ion. Such downshifting phosphor may be used to improve the light conversion efficiency of Si solar cells.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"10 ","pages":"Pages 15-18"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2018.03.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Copper based mixed oxide catalysts (CuMnCe, CuMnCo and CuCeZr) for the oxidation of CO at low temperature 用于CO低温氧化的铜基混合氧化物催化剂(CuMnCe、CuMnCo和CuCeZr)
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/j.md.2018.02.001
Subhashish Dey , Devendra Mohan , Ganesh Chandra Dhal , Ram Prasad
{"title":"Copper based mixed oxide catalysts (CuMnCe, CuMnCo and CuCeZr) for the oxidation of CO at low temperature","authors":"Subhashish Dey ,&nbsp;Devendra Mohan ,&nbsp;Ganesh Chandra Dhal ,&nbsp;Ram Prasad","doi":"10.1016/j.md.2018.02.001","DOIUrl":"https://doi.org/10.1016/j.md.2018.02.001","url":null,"abstract":"<div><p><span><span><span>The effect of surface enrichment in mixed metal oxides of CuMnCe, CuMnCo, and CuCeZr catalysts is highly effective for CO </span>oxidation. The present work describes the preparation of CuMnCe, CuMnCo and CuCeZr catalysts and the characterization techniques applied to gain information about the catalyst structure and activity. Among the catalysts, CuMnCe and CuMnCo were prepared by the co-precipitation method and another catalyst CuCeZr was prepared by the reactive grinding method. In the variety of mixed metal oxide catalysts, CuMnCe was considered to be the most effective for high activity. The addition of </span>ceria in CuMnOx catalyst has also improved the activity and stability due to increasing the meso/macropore volume and surface area after aging treatment. A novel route of reactive </span>calcination<span><span> (RC) of the precursor was the synthesis of highly active catalyst. The amazing activity of the novel catalysts over the conventional ones (obtained by calcination of the precursors in stagnant air and flowing air) in CO oxidation was associated with the unusual morphology as evidenced by XRD<span>, SEM-EDX, XPS, BET and </span></span>FTIR characterization. The catalysts obtained by RC of various precursors showed the highest activity for CO oxidation in the following order: CuMnCe &gt; CuCeZr &gt; CuMnCo and the traditional route of calcination also followed the same activity order. Further, the activity order of the catalysts obtained by various calcination conditions was as follows: RC &gt; flowing-air &gt; stagnant-air.</span></p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"10 ","pages":"Pages 1-14"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2018.02.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72111325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 45
Automated algorithms for band gap analysis from optical absorption spectra 光吸收光谱带隙分析的自动算法
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/j.md.2018.04.003
Marcus Schwarting , Sebastian Siol , Kevin Talley , Andriy Zakutayev , Caleb Phillips
{"title":"Automated algorithms for band gap analysis from optical absorption spectra","authors":"Marcus Schwarting ,&nbsp;Sebastian Siol ,&nbsp;Kevin Talley ,&nbsp;Andriy Zakutayev ,&nbsp;Caleb Phillips","doi":"10.1016/j.md.2018.04.003","DOIUrl":"https://doi.org/10.1016/j.md.2018.04.003","url":null,"abstract":"<div><p>As high-throughput combinatorial experimental methods become more common, the technical challenge is shifting from producing materials to dealing with increasingly large datasets. One of the most important metrics to determine suitability of semiconductor materials for various applications is the band gap. This paper discusses automated algorithms for determining band gaps from optical absorption spectra. The algorithms are applied to a database of 34,313 optical absorption spectra, and selected results are compared to published theoretical and experimental band gap data from 16 materials sets. The best algorithm determines the band gaps with an accuracy of 0.37 eV for direct- and 0.93 eV for indirect band gaps for &gt;20,000 spectra.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"10 ","pages":"Pages 43-52"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2018.04.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72111326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
Building data-driven models with microstructural images: Generalization and interpretability 用微观结构图像构建数据驱动模型:通用性和可解释性
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/j.md.2018.03.002
Julia Ling , Maxwell Hutchinson , Erin Antono , Brian DeCost , Elizabeth A. Holm , Bryce Meredig
{"title":"Building data-driven models with microstructural images: Generalization and interpretability","authors":"Julia Ling ,&nbsp;Maxwell Hutchinson ,&nbsp;Erin Antono ,&nbsp;Brian DeCost ,&nbsp;Elizabeth A. Holm ,&nbsp;Bryce Meredig","doi":"10.1016/j.md.2018.03.002","DOIUrl":"https://doi.org/10.1016/j.md.2018.03.002","url":null,"abstract":"<div><p>As data-driven methods rise in popularity in materials science applications, a key question is how these machine learning models can be used to understand microstructure. Given the importance of process–structure–property relations throughout materials science, it seems logical that models that can leverage microstructural data would be more capable of predicting property information. While there have been some recent attempts to use convolutional neural networks to understand microstructural images, these early studies have focused only on which featurizations yield the highest machine learning model accuracy for a single data set. This paper explores the use of convolutional neural networks for classifying microstructure with a more holistic set of objectives in mind: generalization between data sets, number of features required, and interpretability.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"10 ","pages":"Pages 19-28"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2018.03.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72115743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 64
Study of Fe, Co, and Mn-based perovskite-type catalysts for the simultaneous control of soot and NOX from diesel engine exhaust 铁、钴、锰基钙钛矿型催化剂同时控制柴油机尾气烟尘和NOX的研究
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/J.MD.2018.04.002
G. C. Dhal, S. Dey, D. Mohan, R. Prasad
{"title":"Study of Fe, Co, and Mn-based perovskite-type catalysts for the simultaneous control of soot and NOX from diesel engine exhaust","authors":"G. C. Dhal, S. Dey, D. Mohan, R. Prasad","doi":"10.1016/J.MD.2018.04.002","DOIUrl":"https://doi.org/10.1016/J.MD.2018.04.002","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"9 1","pages":"37-42"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74649321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 17
Synthesis, structural, thermal and dielectric properties of graphene oxide based barium titinate composite films: Possible materials for embedded capacitors 氧化石墨烯基钛酸钡复合薄膜的合成、结构、热学和介电性能:嵌入式电容器的可能材料
Materials Discovery Pub Date : 2017-12-01 DOI: 10.1016/J.MD.2018.04.001
M. Sohail, M. S. Khan, N. Saeed, M. Arif, M. Irfan, Muhammad Omer
{"title":"Synthesis, structural, thermal and dielectric properties of graphene oxide based barium titinate composite films: Possible materials for embedded capacitors","authors":"M. Sohail, M. S. Khan, N. Saeed, M. Arif, M. Irfan, Muhammad Omer","doi":"10.1016/J.MD.2018.04.001","DOIUrl":"https://doi.org/10.1016/J.MD.2018.04.001","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"20 1","pages":"29-36"},"PeriodicalIF":0.0,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80893164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
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