{"title":"Autonomous experimental systems in materials science","authors":"","doi":"10.1080/27660400.2023.2197519","DOIUrl":"https://doi.org/10.1080/27660400.2023.2197519","url":null,"abstract":"","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"10 8","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"120884177","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}
M. Ishii, Kosuke Tanabe, Asahiko Matsuda, H. Ofuchi, Takahiro Matsumoto, T. Yaji, Y. Inada, H. Nitani, M. Kimura, Kiyotaka Asakura
{"title":"Integration of X-ray absorption fine structure databases for data-driven materials science","authors":"M. Ishii, Kosuke Tanabe, Asahiko Matsuda, H. Ofuchi, Takahiro Matsumoto, T. Yaji, Y. Inada, H. Nitani, M. Kimura, Kiyotaka Asakura","doi":"10.1080/27660400.2023.2197518","DOIUrl":"https://doi.org/10.1080/27660400.2023.2197518","url":null,"abstract":"","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131321004","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}
{"title":"CO2 adsorption on the (111) surface of fcc-structure high entropy alloys","authors":"Y. Hinuma, K. Mori","doi":"10.1080/27660400.2022.2161807","DOIUrl":"https://doi.org/10.1080/27660400.2022.2161807","url":null,"abstract":"","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125192188","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}
T. Matsumura, N. Nagamura, S. Akaho, K. Nagata, Y. Ando
{"title":"High-throughput XPS spectrum modeling with autonomous background subtraction for 3d5/2 peak mapping of SnS","authors":"T. Matsumura, N. Nagamura, S. Akaho, K. Nagata, Y. Ando","doi":"10.1080/27660400.2022.2159753","DOIUrl":"https://doi.org/10.1080/27660400.2022.2159753","url":null,"abstract":"","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"101 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132332315","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}
T. Yamashita, H. Kino, Koji Tsuda, Takashi Miyake, Tamio Oguchi
{"title":"Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction","authors":"T. Yamashita, H. Kino, Koji Tsuda, Takashi Miyake, Tamio Oguchi","doi":"10.1080/27660400.2022.2055987","DOIUrl":"https://doi.org/10.1080/27660400.2022.2055987","url":null,"abstract":"ABSTRACT We propose a highly efficient searching algorithm in crystal structure prediction. The searching algorithm is a hybrid of the evolutionary algorithm and Bayesian optimization. The evolutionary algorithm is widely used in crystal structure prediction, and the Bayesian optimization is one of the selection-type algorithms we have developed. We have performed simulations of crystal structure prediction to compare the success rates of the random search, evolutionary algorithm, Bayesian optimization, and hybrid algorithm for up to ternary systems such as Si, Y2Co17, Al2O3, and CuGaS2, using the CrySPY code. These results demonstrate that the evolutionary algorithm can generate structures more efficiently than random structure generation, and the Bayesian optimization can efficiently select potential candidates from a large number of structures. Moreover, the hybrid algorithm, which has the advantages of both, is proved to be the most efficient searching algorithm among them. GRAPHICAL ABSTRACT","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"41 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115624560","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}
{"title":"Order–disorder competition in equiatomic 3d–transition–metal quaternary alloys: Phase stability and electronic structure","authors":"H. Mizuseki, R. Sahara, K. Hongo","doi":"10.1080/27660400.2022.2153632","DOIUrl":"https://doi.org/10.1080/27660400.2022.2153632","url":null,"abstract":"","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132165868","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}
Sotaro Kunii, A. Foggiatto, C. Mitsumata, M. Kotsugi
{"title":"Super-hierarchical and explanatory analysis of magnetization reversal process using topological data analysis","authors":"Sotaro Kunii, A. Foggiatto, C. Mitsumata, M. Kotsugi","doi":"10.1080/27660400.2022.2149037","DOIUrl":"https://doi.org/10.1080/27660400.2022.2149037","url":null,"abstract":"ABSTRACT The microstructures of magnetic domains are crucial in determining the functions of spintronic devices. However, the magnetization reversal mechanism is still not fully understood because of the difficulty in quantifying the drastic and complex changes in the magnetic domain structure. Here, we used topological data analysis and developed a super-hierarchical and explanatory analysis method for magnetic reversal processes. We quantified the complexity of a magnetic domain structure using persistent homology and visualized the magnetization reversal process in a two-dimensional space using principal component analysis. The first principal component (PC1) was a descriptor explaining the magnetization, and the second principal component (PC2) was a crucial descriptor characterizing the stability of the magnetic domain structure. Interestingly, PC2 detected slight changes in the structure, which indicates a hidden feature dominating the metastable/stable reversal processes. We successfully determined the cause of the branching of the macroscopic reversal process on the original microscopic magnetic domain structure. This super-hierarchical and explanatory analysis would improve the reliability of spintronics devices and understanding of stochastic/deterministic magnetization reversal phenomena. GRAPHICAL ABSTRACT","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"3 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128761904","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}
Ryo Tamura, M. Sumita, Kei Terayama, Koji Tsuda, F. Izumi, Y. Matsushita
{"title":"Automatic Rietveld refinement by robotic process automation with RIETAN-FP","authors":"Ryo Tamura, M. Sumita, Kei Terayama, Koji Tsuda, F. Izumi, Y. Matsushita","doi":"10.1080/27660400.2022.2146470","DOIUrl":"https://doi.org/10.1080/27660400.2022.2146470","url":null,"abstract":"ABSTRACT Rietveld analysis necessitates the manual trial-and-error refinement of various parameters. To reduce human costs and resources, we have developed a robotic process automation (RPA) system for the Rietveld analysis program RIETAN-FP. By executing our proposed RPA programs, the background parameters of intensities can be determined, and black-box optimizations used to automatically search for peak profile parameters with a small value. Additionally, we evaluated the programs for analyzing X-ray powder diffraction patterns of anatase TiO2, Ca5(PO4)3F, and BaSO4. Consequently, it was verified that RPA can be utilized to automate Rietveld analysis in simple cases. This indicates that RPA can be used for conducting black-box optimizations for graphical user interface (GUI) applications in materials science. Graphical abstract","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"71 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126343305","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}
H. Sekiguchi, N. Ohta, Hideaki Ishibashi, H. Hino, M. Mizumaki
{"title":"End-condition for solution small angle X-ray scattering measurements by kernel density estimation","authors":"H. Sekiguchi, N. Ohta, Hideaki Ishibashi, H. Hino, M. Mizumaki","doi":"10.1080/27660400.2022.2140021","DOIUrl":"https://doi.org/10.1080/27660400.2022.2140021","url":null,"abstract":"ABSTRACT We develop a method for calculating the minimum X-ray exposure time for X-ray solution scattering experiments using statistical and mathematical approaches to enhance the measurement efficiency while maintaining data quality. Experts can determine the X-ray exposure time for samples by investigating time-series data of scattering profiles and considering the quality of scattering profiles and the samples’ X-ray damage. In this study, we apply a statistical inequality to estimate the kernel density estimation method’s error to determine the minimum X-ray exposure time for protein solution scattering experiments and evaluate the method’s validity using the results of Guinier analysis as an indicator. GRAPHICAL ABSTRACT","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"38 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130742810","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}
{"title":"Data-driven estimation of plastic properties in work-hardening model combining power-law and linear hardening using instrumented indentation test","authors":"Ta-Te Chen, I. Watanabe","doi":"10.1080/27660400.2022.2129508","DOIUrl":"https://doi.org/10.1080/27660400.2022.2129508","url":null,"abstract":"ABSTRACT Instrumented indentation testing is an efficient approach for measuring mechanical properties such as equivalent elastic modulus and hardness. Recently, the indentation-based approach has been extended to estimate the stress–strain curve corresponding to tensile or compression tests. However, estimation performance is decreased in high work-hardening alloys because of the limitation of the functional expressiveness in a simple power-law hardening model containing two material constants. Although a modified constitutive model can be employed to improve the expressiveness, additional experimental data are required to adequately determine these material constants. In this study, a method for determining the additional material constant in a modified work-hardening model combining power-law and linear hardening was proposed without additional experimental data, based on the two stress–plastic strain curves of the power-law and linear hardening models. Consequently, the material constants can be determined using an existing approach. In this study, a data-driven estimation approach using the response surfaces of the loading curvature of a load–depth curve and the pile-up height of an indentation impression is established. The proposed approach was applied to high-work-hardening steel for validation. GRAPHICAL ABSTRACT","PeriodicalId":221393,"journal":{"name":"Science and Technology of Advanced Materials: Methods","volume":"44 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114615369","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}