Science and Technology of Advanced Materials: Methods, Volume 3, Issue 1 (2023)

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Science and Technology of Advanced Materials: Methods, Volume 3, Issue 1 (2023)

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Vol 4, 2024 Volume 3, 2023 Vol 2, 2022 Vol 1, 2021
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Focus on Machine-learning assisted approaches for large scale simulations

Review Article
Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi & Tatsumi Aoyama
Article: 2284128
Published online: 15 Dec 2023
AbstractforConfiguration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS) | Full Text | References | PDF (6.4 MB) | EPUB
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Materials data analysis and utilization

Article
Long-term creep properties of Ni-based 21Cr-18Fe-9Mo superalloys
Kota Sawada, Yasushi Taniuchi, Kaoru Sekido, Takehiro Nojima, Tomotaka Hatakeyama & Kazuhiro Kimura
Article: 2284129
Published online: 14 Dec 2023
AbstractforLong-term creep properties of Ni-based 21Cr-18Fe-9Mo superalloys | Full Text | References | PDF (17.3 MB) | EPUB
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Computer Programming, System and Service

Article
Semi-automatic staging area for high-quality structured data extraction from scientific literature
Luca Foppiano, Tomoya Mato, Kensei Terashima, Pedro Ortiz Suarez, Taku Tou, Chikako Sakai, Wei-Sheng Wang, Toshiyuki Amagasa, Yoshihiko Takano & Masashi Ishii
Article: 2286219
Published online: 14 Dec 2023
AbstractforSemi-automatic staging area for high-quality structured data extraction from scientific literature | Full Text | References | PDF (6.8 MB) | EPUB
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Open Access

Methodology, apparatus, experimental design

Article
Detailed and high-throughput measurement of composition dependence of magnetoresistance and spin–transfer torque using a composition-gradient film: application to CoxFe1-x (0 ≤ x ≤ 1) system
Vineet Barwal, Hirofumi Suto, Tomohiro Taniguchi & Yuya Sakuraba
Article: 2286944
Published online: 13 Dec 2023
AbstractforDetailed and high-throughput measurement of composition dependence of magnetoresistance and spin–transfer torque using a composition-gradient film: application to CoxFe1-x (0 ≤ x ≤ 1) system | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
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Open Access

Materials data analysis and utilization

Review Article
Fatigue properties of titanium alloys disclosed in NIMS fatigue data sheets
Yoshiyuki Furuya, Hideaki Nishikawa, Hisashi Hirukawa, Nobuo Nagashima & Etsuo Takeuchi
Article: 2285711
Published online: 06 Dec 2023
AbstractforFatigue properties of titanium alloys disclosed in NIMS fatigue data sheets | Full Text | References | PDF (10 MB) | EPUB
  • 395 Views
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Open Access

Methodology, apparatus, experimental design

Article
Machine learning-assisted determination of material chemical compositions: a study case on Ni-base superalloy
Sae Dieb, Yoshiaki Toda, Keitaro Sodeyama & Masahiko Demura
Article: 2278321
Published online: 27 Nov 2023
AbstractforMachine learning-assisted determination of material chemical compositions: a study case on Ni-base superalloy | Full Text | References | PDF (2.9 MB) | EPUB
  • 668 Views
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Open Access

Materials data analysis and utilization

Article
Demonstration of efficient transfer learning in segmentation problem in synchrotron radiation X-ray CT data for epoxy resin
Satoru Hamamoto, Masaki Oura, Atsuomi Shundo, Daisuke Kawaguchi, Satoru Yamamoto, Hidekazu Takano, Masayuki Uesugi, Akihisa Takeuchi, Takahiro Iwai, Yasuo Seto, Yasumasa Joti, Kento Sato, Keiji Tanaka & Takaki Hatsui
Article: 2270529
Published online: 16 Nov 2023
AbstractforDemonstration of efficient transfer learning in segmentation problem in synchrotron radiation X-ray CT data for epoxy resin | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
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Open Access
Article
Improvements of birefringence imaging techniques to observe stress-induced ferroelectricity in SrTiO3 based on K-means clustering with circular statistics
Kensei Toyoda, Hirotaka Manaka & Yoko Miura
Article: 2278322
Published online: 15 Nov 2023
AbstractforImprovements of birefringence imaging techniques to observe stress-induced ferroelectricity in SrTiO3 based on K-means clustering with circular statistics | Full Text | References | PDF (11.9 MB) | EPUB | Supplemental
  • 287 Views
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Open Access

Materials/process modeling and simulation

Article
Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal
Yoyo Hinuma, Shunsaku Yasumura, Takashi Toyao, Takashi Kamachi & Ken-ichi Shimizu
Article: 2278323
Published online: 15 Nov 2023
AbstractforTwo descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal | Full Text | References | PDF (4.5 MB) | EPUB
  • 374 Views
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Materials data analysis and utilization

Article
Universal metrics for predicting the activity of a wide range of fuel-cell catalysts
Ganesan Elumalai & Satoshi Tominaka
Article: 2278319
Published online: 14 Nov 2023
AbstractforUniversal metrics for predicting the activity of a wide range of fuel-cell catalysts | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 467 Views
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Open Access

Focus on machine-learning assisted approaches for large scale simulations

Review Article
Applications and training sets of machine learning potentials
Changho Hong, Jaehoon Kim, Jaesun Kim, Jisu Jung, Suyeon Ju, Jeong Min Choi & Seungwu Han
Article: 2269948
Published online: 30 Oct 2023
AbstractforApplications and training sets of machine learning potentials | Full Text | References | PDF (7.8 MB) | EPUB
  • 1497 Views
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Open Access

Computer programming, system and service

Article
Prompt engineering of GPT-4 for chemical research: what can/cannot be done?
Kan Hatakeyama-Sato, Naoki Yamane, Yasuhiko Igarashi, Yuta Nabae & Teruaki Hayakawa
Article: 2260300
Published online: 09 Oct 2023
AbstractforPrompt engineering of GPT-4 for chemical research: what can/cannot be done? | Full Text | References | PDF (6.1 MB) | EPUB | Supplemental
  • 5742 Views
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Open Access

Focus on machine-learning assisted approaches for large scale simulations

Article
Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system
Akira Takahashi, Kei Terayama, Yu Kumagai, Ryo Tamura & Fumiyasu Oba
Article: 2261834
Published online: 04 Oct 2023
AbstractforFully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system | Full Text | References | PDF (3.8 MB) | EPUB
  • 977 Views
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Open Access

High Throughput Data Generation

Article
Charge–discharge properties of LiMn2O4-group positive electrode active materials for lithium-ion batteries using high-throughput experimental screening and machine learning models
Shin Tajima, Mitsutaro Umehara & Kensuke Takechi
Article: 2260299
Published online: 02 Oct 2023
AbstractforCharge–discharge properties of LiMn2O4-group positive electrode active materials for lithium-ion batteries using high-throughput experimental screening and machine learning models | Full Text | References | PDF (6.2 MB) | EPUB | Supplemental
  • 463 Views
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Open Access

Methodology, Apparatus, Experimental Design

Article
Improving efficiency of autonomous material search via transfer learning from nontarget properties
Jaekyun Hwang & Yuma Iwasaki
Article: 2254202
Published online: 28 Sep 2023
AbstractforImproving efficiency of autonomous material search via transfer learning from nontarget properties | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 699 Views
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Open Access

Materials/process modeling and simulation

Article
Optimization of force-field potential parameters using conditional variational autoencoder
Koki Matsunoshita, Yudai Yamaguchi, Masato Hamaie, Motoki Horibe, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama & Ryo Kobayashi
Article: 2253713
Published online: 11 Sep 2023
AbstractforOptimization of force-field potential parameters using conditional variational autoencoder | Full Text | References | PDF (7.8 MB) | EPUB | Supplemental
  • 643 Views
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Open Access

Computer programming, system and service

Article
MIOpt: optimization framework for backward problems on the basis of the concept of materials integration
Satoshi Minamoto, Koyo Daimaru & Masahiko Demura
Article: 2256494
Published online: 08 Sep 2023
AbstractforMIOpt: optimization framework for backward problems on the basis of the concept of materials integration | Full Text | References | PDF (5.7 MB) | EPUB
  • 564 Views
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Open Access

Materials/process modeling and simulation

Article
Comprehensive elemental screening of solid-solution copper alloys
Kenji Yamaguchi, Takuya Ishigaki, Yuki Inoue, Shuhei Arisawa, Hirotaka Matsunoshita, Yuki Ito, Hiroyuki Mori, Ken’ichiro Suehiro, Kazunari Maki, Kenji Nagata & Masahiko Demura
Article: 2250704
Published online: 04 Sep 2023
AbstractforComprehensive elemental screening of solid-solution copper alloys | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 808 Views
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Open Access

Focus On Machine-learning Assisted Approaches For Large Scale Simulations

Article
Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li3PO4
Koji Shimizu, Ryuji Otsuka, Masahiro Hara, Emi Minamitani & Satoshi Watanabe
Article: 2253135
Published online: 04 Sep 2023
AbstractforPrediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li3PO4 | Full Text | References | PDF (8.5 MB) | EPUB | Supplemental
  • 1167 Views
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Open Access

Materials/process modeling and simulation

Article
Finding alike supercells of two crystals
Yoyo Hinuma
Article: 2241805
Published online: 16 Aug 2023
AbstractforFinding alike supercells of two crystals | Full Text | References | PDF (5.9 MB) | EPUB
  • 429 Views
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Focus on Machine-learning assisted approaches for large scale simulations

Article
Strategy for building training set for neural-network potentials for ionic diffusion in solids: example for hydride-ion diffusion in LaHO
Albert Iskandarov
Article: 2235264
Published online: 28 Jul 2023
AbstractforStrategy for building training set for neural-network potentials for ionic diffusion in solids: example for hydride-ion diffusion in LaHO | Full Text | References | PDF (6.6 MB) | EPUB | Supplemental
  • 422 Views
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Open Access

Methodology, apparatus, experimental design

Article
DMC-TPE: tree-structured Parzen estimator-based efficient data assimilation method for phase-field simulation of solid-state sintering
Akimitsu Ishii, Akiyasu Yamamoto & Akinori Yamanaka
Article: 2239133
Published online: 28 Jul 2023
AbstractforDMC-TPE: tree-structured Parzen estimator-based efficient data assimilation method for phase-field simulation of solid-state sintering | Full Text | References | PDF (8 MB) | EPUB
  • 663 Views
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Open Access

Materials data analysis and utilization

Article
NIMS fatigue data sheet on low- and high-cycle fatigue properties of A2017-T4 (Al-4.0Cu-0.6Mg) aluminium alloy
Yoshiyuki Furuya, Hideaki Nishikawa, Hisashi Hirukawa, Nobuo Nagashima & Etsuo Takeuchi
Article: 2234272
Published online: 21 Jul 2023
AbstractforNIMS fatigue data sheet on low- and high-cycle fatigue properties of A2017-T4 (Al-4.0Cu-0.6Mg) aluminium alloy | Full Text | References | PDF (5 MB) | EPUB
  • 417 Views
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Open Access

Computer programming, system and service

Article
NIMS-OS: an automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science
Ryo Tamura, Koji Tsuda & Shoichi Matsuda
Article: 2232297
Published online: 19 Jul 2023
AbstractforNIMS-OS: an automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 2652 Views
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Open Access

Materials data analysis and utilization

Article
Cylindrically symmetric rotating crystals observed in crystallization process of InSiO film
Bo Da, Long Cheng, Xun Liu, Kunji Shigeto, Kazuhito Tsukagoshi, Toshihide Nabatame, Zejun Ding, Yang Sun, Jin Hu, Jiangwei Liu, Daiming Tang, Han Zhang, Zhaoshun Gao, Hongxuan Guo, Hideki Yoshikawa & Shigeo Tanuma
Article: 2230870
Published online: 13 Jul 2023
AbstractforCylindrically symmetric rotating crystals observed in crystallization process of InSiO film | Full Text | References | PDF (5.8 MB) | EPUB | Supplemental
  • 685 Views
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Open Access

High throughput data generation

Review Article
Autonomous experimental systems in materials science
Naoya Ishizuki, Ryota Shimizu & Taro Hitosugi
Article: 2197519
Published online: 03 Jul 2023
AbstractforAutonomous experimental systems in materials science | Full Text | References | PDF (4.6 MB) | EPUB
  • 1926 Views
  • 2 CrossRef citations
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Open Access

Materials data analysis and utilization

Article
Experimental exploration of ErB2 and SHAP analysis on a machine-learned model of magnetocaloric materials for materials design
Kensei Terashima, Pedro Baptista de Castro, Akiko Takahashi Saito, Takafumi D Yamamoto, Ryo Matsumoto, Hiroyuki Takeya & Yoshihiko Takano
Article: 2217474
Published online: 21 Jun 2023
AbstractforExperimental exploration of ErB2 and SHAP analysis on a machine-learned model of magnetocaloric materials for materials design | Full Text | References | PDF (9.2 MB) | EPUB | Supplemental
  • 576 Views
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Open Access

Databases, data structure, ontology

Article
Structuring superconductor data with ontology: reproducing historical datasets as knowledge bases
Masashi Ishii & Koichi Sakamoto
Article: 2223051
Published online: 21 Jun 2023
AbstractforStructuring superconductor data with ontology: reproducing historical datasets as knowledge bases | Full Text | References | PDF (6.7 MB) | EPUB | Supplemental
  • 805 Views
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Open Access

Materials data analysis and utilization

Article
A Bayesian method for concurrently designing molecules and synthetic reaction networks
Qi Zhang, Chang Liu, Stephen Wu, Yoshihiro Hayashi & Ryo Yoshida
Article: 2204994
Published online: 17 May 2023
AbstractforA Bayesian method for concurrently designing molecules and synthetic reaction networks | Full Text | References | PDF (6.4 MB) | EPUB
  • 1959 Views
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Open Access
Article
Automatic knowledge acquisition from superconductivity information in literature
Kento Mitsui, Yutaka Sasaki & Ryoji Asahi
Article: 2206532
Published online: 15 May 2023
AbstractforAutomatic knowledge acquisition from superconductivity information in literature | Full Text | References | PDF (5.3 MB) | EPUB | Supplemental
  • 583 Views
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Open Access

Methodology, apparatus, experimental design

Article
Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases
Han Xu, Ryo Nakayama, Takefumi Kimura, Ryota Shimizu, Yasunobu Ando, Shigeru Kobayashi, Nobuaki Yasuo, Masakazu Sekijima & Taro Hitosugi
Article: 2210251
Published online: 15 May 2023
AbstractforTuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases | Full Text | References | PDF (5.2 MB) | EPUB | Supplemental
  • 1429 Views
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Open Access

Materials data analysis and utilization

Article
Visualizing local bending of lattice planes by extending two-azimuth synchrotron X-ray diffraction datasets to asymmetric reflection
Osami Sakata & Shinjiro Yagyu
Article: 2199130
Published online: 12 May 2023
AbstractforVisualizing local bending of lattice planes by extending two-azimuth synchrotron X-ray diffraction datasets to asymmetric reflection | Full Text | References | PDF (9.9 MB) | EPUB | Supplemental
  • 534 Views
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Open Access

Databases, data structure, ontology

Article
Integration of X-ray absorption fine structure databases for data-driven materials science
Masashi Ishii, Kosuke Tanabe, Asahiko Matsuda, Hironori Ofuchi, Takahiro Matsumoto, Toyonari Yaji, Yasuhiro Inada, Hiroaki Nitani, Masao Kimura & Kiyotaka Asakura
Article: 2197518
Published online: 17 Apr 2023
AbstractforIntegration of X-ray absorption fine structure databases for data-driven materials science | Full Text | References | PDF (5.5 MB) | EPUB
  • 1225 Views
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Methodology, apparatus, experimental design

Article
High-throughput XPS spectrum modeling with autonomous background subtraction for 3d5/2 peak mapping of SnS
Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata & Yasunobu Ando
Article: 2159753
Published online: 24 Jan 2023
AbstractforHigh-throughput XPS spectrum modeling with autonomous background subtraction for 3d5/2 peak mapping of SnS | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
  • 1319 Views
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Open Access

Correction

Correction
Correction
Article: 2167763
Published online: 19 Jan 2023
CitationforCorrection | Full Text | PDF (138.5 KB) | EPUB
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Open Access

Materials/process modeling and simulation

Article
CO2 adsorption on the (111) surface of fcc-structure high entropy alloys
Yoyo Hinuma & Kohsuke Mori
Article: 2161807
Published online: 10 Jan 2023
AbstractforCO2 adsorption on the (111) surface of fcc-structure high entropy alloys | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 921 Views
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Article
Order–disorder competition in equiatomic 3d–transition–metal quaternary alloys: phase stability and electronic structure
Hiroshi Mizuseki, Ryoji Sahara & Kenta Hongo
Article: 2153632
Published online: 04 Jan 2023
AbstractforOrder–disorder competition in equiatomic 3d–transition–metal quaternary alloys: phase stability and electronic structure | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 2163 Views
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Open Access

Databases, data structure, ontology

Article
Automatic extraction of materials and properties from superconductors scientific literature
Luca Foppiano, Pedro Baptista Castro, Pedro Ortiz Suarez, Kensei Terashima, Yoshihiko Takano & Masashi Ishii
Article: 2153633
Published online: 03 Jan 2023
AbstractforAutomatic extraction of materials and properties from superconductors scientific literature | Full Text | References | PDF (8.1 MB) | EPUB
  • 1472 Views
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