Guoqing Ma , Di Zhou , Yunlong Xie , Shuhan Zheng , Meifeng Liu , Leili Tan , Zhen Liu , Fei Liu , Yao Li , Zhen Ma , Yongjun Zhang , Lin Lin , Min Zeng , Xiuzhang Wang , Saiyu Wang , Hong Li , Shuai Dong , Jun-Ming Liu
{"title":"High temperature magnetoelectric effect in Fe2TeO6","authors":"Guoqing Ma , Di Zhou , Yunlong Xie , Shuhan Zheng , Meifeng Liu , Leili Tan , Zhen Liu , Fei Liu , Yao Li , Zhen Ma , Yongjun Zhang , Lin Lin , Min Zeng , Xiuzhang Wang , Saiyu Wang , Hong Li , Shuai Dong , Jun-Ming Liu","doi":"10.1016/j.jmat.2024.100977","DOIUrl":"10.1016/j.jmat.2024.100977","url":null,"abstract":"<div><div>Fe<sub>2</sub>TeO<sub>6</sub> has long been considered as a promising high-temperature magnetoelectric (ME) material, while the magnetoelectricity and magnetic ground state of Fe<sub>2</sub>TeO<sub>6</sub> have not been well characterized or understood yet. In the present work, we report the systematical study of magnetism, ferroelectricity, ME effect, first principles calculation, and Monte Carlo simulation of Fe<sub>2</sub>TeO<sub>6</sub> single crystals. Fe<sub>2</sub>TeO<sub>6</sub> exhibits linear ME effect below <em>T</em><sub>N</sub> ∼208 K, and only diagonal ME coefficients appears to be non-zero, which agrees with the magnetic point group 4/<em>m</em><em>'m'm'</em>. The calculated magnetic ground state agrees with previous neutron diffraction, and the strong intra(inter)-bilayer interactions coincide with the high <em>T</em><sub>N</sub> of Fe<sub>2</sub>TeO<sub>6</sub>. This work will contribute to the understanding of A<sub>2</sub>BO<sub>6</sub> ME family and the exploration of high temperature ME materials.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100977"},"PeriodicalIF":8.4,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142678337","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}
Jian Sun , Haowei Liu , Shan Wang , Yingjie Zhang , Chuanbiao Bie , Liuyang Zhang
{"title":"In situ irradiated XPS investigation on S-scheme ZnIn2S4@COF-5 photocatalyst for enhanced photocatalytic degradation of RhB","authors":"Jian Sun , Haowei Liu , Shan Wang , Yingjie Zhang , Chuanbiao Bie , Liuyang Zhang","doi":"10.1016/j.jmat.2024.100975","DOIUrl":"10.1016/j.jmat.2024.100975","url":null,"abstract":"<div><div>Recently, the step-scheme (S-scheme) heterojunction has gained significant attention due to its effective electron-hole separation and strong redox capabilities. However, reports on covalent organic framework (COF)-based S-scheme heterojunctions for photocatalytic RhB degradation remain limited. In this study, an S-scheme ZnIn<sub>2</sub>S<sub>4</sub>@COF-5 heterojunction photocatalyst was successfully synthesized by growing COF-5 on the surface of ZnIn<sub>2</sub>S<sub>4</sub> nanosheets, achieving efficient RhB degradation. Using 30 mg of ZnIn<sub>2</sub>S<sub>4</sub>@COF-5, we degraded 50 mL of an 80×10<sup>-6</sup> RhB solution, achieving a 97% removal rate within 90 min. The photocatalytic performance of the ZnIn<sub>2</sub>S<sub>4</sub>@COF-5 S-scheme heterojunction was approximately 1.7 times higher than that of ZnIn<sub>2</sub>S<sub>4</sub> and 1.6 times higher than COF-5 alone. Compared to the other reported COF-based S-scheme heterojunctions and commercial photocatalysts, this ZnIn<sub>2</sub>S<sub>4</sub>@COF-5 photocatalyst exhibited superior photocatalytic performance. The S-scheme charge transfer mechanism of the ZnIn<sub>2</sub>S<sub>4</sub>@COF-5 heterojunction was elucidated through <em>in situ</em> irradiated XPS. Experimental results demonstrate that this rational design not only facilitates the effective separation of photogenerated electrons and holes, but also provides a large surface area and abundant active sites for efficient RhB degradation.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100975"},"PeriodicalIF":8.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142678338","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}
{"title":"Synergetic engineering of SrO vacancies and core‒rim interfacial structures in dielectric Sr1–xBaxTiO3 ceramics","authors":"Qing-Qiao Fu , Hui Gu , Juan-Juan Xing , Qiang Zheng","doi":"10.1016/j.jmat.2024.100972","DOIUrl":"10.1016/j.jmat.2024.100972","url":null,"abstract":"<div><div>High dielectric constant can be reached in a reductive-sintered Sr<sub>1–<em>x</em></sub>Ba<sub><em>x</em></sub>TiO<sub>3</sub> barrier-layer capacitor with core‒rim structures as dominant microstructural features. By SEM and aberration-corrected TEM observations, an interfacial zone between the core and rim, named as white-rim (w-rim), was found always enriched with Ba, while the core was free of Ba solution. The reductive liquid-phase sintering resulted in three times the concentrations of oxygen vacancies (V<sub>O</sub>) into cores and rims compared to their A-site vacancies (V<sub>A</sub>), while enabling the highest concentration of V<sub>O</sub> (∼17%) without V<sub>A</sub> in w-rim. The strained core/w-rim interfaces, with obvious interfacial polarizations, which can effectively raise the dielectric constant, were expected to be created from a temporary equilibrium between the cores and the liquid-phase. The synergetic evolution of core‒rim structures, Sr–O vacancies, multiple internal polarized structures can be utilized to better control and optimize dielectric behaviors and other functionalities for perovskite capacitors and other multi-functional ceramics.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100972"},"PeriodicalIF":8.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142673401","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}
Xin Zhou , Chenbin Ai , Xiaojing Wang , Zhen Wu , Jianjun Zhang
{"title":"F− surface modified ZnO for enhanced photocatalytic H2O2 production and its fs-TAS investigation","authors":"Xin Zhou , Chenbin Ai , Xiaojing Wang , Zhen Wu , Jianjun Zhang","doi":"10.1016/j.jmat.2024.100974","DOIUrl":"10.1016/j.jmat.2024.100974","url":null,"abstract":"<div><div>Pure ZnO exhibits low photocatalytic H<sub>2</sub>O<sub>2</sub> production activity due to the rapid charge recombination. To realize the spatial separation of photogenerated electrons and holes, constructing an electron transfer channel on the ZnO surface is an effective approach. This study successfully modified the surface of ZnO using F<sup>−</sup> (ZnO/F) by introducing NH<sub>4</sub>F in an aqueous phase photocatalytic system. The F<sup>−</sup> is adsorbed on the ZnO surface by Coulombic force and significantly improves the photocatalytic H<sub>2</sub>O<sub>2</sub> production performance of ZnO, with the highest efficiency of 4137.2 μmol⋅g<sup>−1</sup>·L<sup>−1</sup>·h<sup>–</sup><sup>1</sup>. The photocatalytic performance enhancement mechanism of ZnO/F is explained in terms of electron transfer dynamics by femtosecond transient absorption spectroscopy (fs-TAS) measurements. F<sup>−</sup> surface modification constructs a new ultrafast electron transport pathway from the ZnO CB to F<sup>−</sup>, and the optimal ZnO/F exhibits the fastest interfacial electron transfer lifetime of 5.8 ps. The F<sup>−</sup> surface modification effectively facilitates the charge separation, thereby increasing the number of electrons available for photocatalytic H<sub>2</sub>O<sub>2</sub> reaction. This study has revealed the roles of F<sup>−</sup> surface modification in the photocatalytic H<sub>2</sub>O<sub>2</sub> production by ZnO and provides guidance for ionic modification to improve photocatalytic performance.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100974"},"PeriodicalIF":8.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142673400","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}
Yichen Li , Yao Yao , Lei Zhou , Jing Wang , Lei Zhao
{"title":"High energy storage performance of (Na0.5Bi0.5)TiO3 thin film induced by stress engineering","authors":"Yichen Li , Yao Yao , Lei Zhou , Jing Wang , Lei Zhao","doi":"10.1016/j.jmat.2024.100971","DOIUrl":"10.1016/j.jmat.2024.100971","url":null,"abstract":"<div><div>Relaxor ferroelectrics are the primary candidates for high-performance energy storage dielectric capacitors. Here, stress engineering, which was realized by optimizing the lattice mismatch between (Na<sub>0.5</sub>Bi<sub>0.5</sub>)TiO<sub>3</sub> film and SrRuO<sub>3</sub>/(La<sub>0.5</sub>Sr<sub>0.5</sub>)CoO<sub>3</sub> bottom electrodes, was used to enhance the energy storage performance of (Na<sub>0.5</sub>Bi<sub>0.5</sub>)TiO<sub>3</sub> relaxor ferroelectric film. As a result, in-plane compressive stress caused by the lattice mismatch between (Na<sub>0.5</sub>Bi<sub>0.5</sub>)TiO<sub>3</sub> film and (La<sub>0.5</sub>Sr<sub>0.5</sub>)CoO<sub>3</sub> bottom electrode leads to a large <em>W</em><sub>rec</sub> of 45.7 J/cm<sup>3</sup> with <em>η</em> of 79.4% at 2000 kV/cm in (Na<sub>0.5</sub>Bi<sub>0.5</sub>)TiO<sub>3</sub> film, which is 54.4% higher than that of (Na<sub>0.5</sub>Bi<sub>0.5</sub>)TiO<sub>3</sub> film with in-plane tensile stress. In addition, the <em>W</em><sub>rec</sub> of (Na<sub>0.5</sub>Bi<sub>0.5</sub>)TiO<sub>3</sub> film with in-plane compressive stress shows good thermal stability and frequency stability with variations of 5.8% at 30–120 °C and 6.9% at 0.2–20.0 kHz. This work may provide some new perspectives for the design of dielectric capacitors with high energy storage performance.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100971"},"PeriodicalIF":8.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142670866","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}
Xiao Xu , Yao Xiao , Xuelian Xu , Sónia A.C. Carabineiro , Junjiang Zhu
{"title":"Dual-site engineering of N vacancies and K single-atoms in C3N4: Enabling spatial charge transfer channels for photocatalysis","authors":"Xiao Xu , Yao Xiao , Xuelian Xu , Sónia A.C. Carabineiro , Junjiang Zhu","doi":"10.1016/j.jmat.2024.100969","DOIUrl":"10.1016/j.jmat.2024.100969","url":null,"abstract":"<div><div>Graphitic carbon nitride (C<sub>3</sub>N<sub>4</sub>) is a promising photocatalyst due to its suitable band gap and polymer properties, but its efficiency is limited by the poor separation of photoinduced electron/hole (e<sup>–</sup>/h<sup>+</sup>) pairs. To address this issue, we propose creating N vacancies within the layers and bridging K single-atoms between the C<sub>3</sub>N<sub>4</sub> layers through the self-assembly of potassium citrate and melamine–urea monomers. The introduction of N vacancies disrupts the symmetry of C<sub>3</sub>N<sub>4</sub>, promoting electron transfer along the delocalized π-conjugated network, while the presence of K atoms provides channels for electron transfer between the layers by forming N<img>K<img>N bridges, thereby leading to significant enhancement in the separation and transfer of e<sup>–</sup>/h<sup>+</sup> pairs across spatial dimension. As expected, the co-modified C<sub>3</sub>N<sub>4</sub>, with N vacancies and K single-atoms (designated as CN-K-V<sub>N</sub>), exhibits excellent photocatalytic performance, with reaction rate constant of 9.69 × 10<sup>−2</sup> min<sup>−1</sup> (7.39 × 10<sup>−2</sup> min<sup>−1</sup> in real water environment) for tetracycline, achieving 80% degradation of tetracycline within 20 min. The reaction mechanism, as well as the toxicity of the degradation intermediates, is deeply discussed. This study provides a strategy to enhance the spatial separation of electrons for photocatalyst, highlighting its significance role in photocatalysis.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100969"},"PeriodicalIF":8.4,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665426","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}
Peng Wei, Hao Bai, Yang Liu, Lei Zhuang, Hulei Yu, Yanhui Chu
{"title":"Composition engineering of high-entropy rare-earth monosilicates enables remarkable CMAS corrosion resistance","authors":"Peng Wei, Hao Bai, Yang Liu, Lei Zhuang, Hulei Yu, Yanhui Chu","doi":"10.1016/j.jmat.2024.100967","DOIUrl":"10.1016/j.jmat.2024.100967","url":null,"abstract":"<div><div>Exploring superior calcium-magnesium-aluminosilicate (CMAS) corrosion resistance is crucial for high-entropy rare-earth monosilicates (HEREMs) as the next-generation environmental barrier coating (EBC) materials. However, related studies are rarely reported. This work presents the exploration of HEREMs with remarkable CMAS corrosion resistance by engineering their compositions. The equimolar 3-to-9 cation high-entropy rare-earth monosilicate (3-9HEREM) specimens were initially prepared using a pressure-less sintering technique; subsequently, their resistance to CMAS corrosion was evaluated at temperatures up to 1600 °C. The results demonstrate that the 5HEREM specimens possess the best CMAS corrosion resistance among all the as-fabricated specimens, surpassing other reported EBC materials. Such remarkable CMAS corrosion resistance results from the generation of a dense apatite protective layer originating from its low dissolution rate at elevated temperatures.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100967"},"PeriodicalIF":8.4,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642743","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}
Yanyan Zhao , Yong Zhang , Haiyan Tan , Chenbin Ai , Jianjun Zhang
{"title":"Rapid charge transfer in TiO2/COF S-scheme heterojunction for boosting H2O2 photosynthesis and Rhodamine B degradation","authors":"Yanyan Zhao , Yong Zhang , Haiyan Tan , Chenbin Ai , Jianjun Zhang","doi":"10.1016/j.jmat.2024.100970","DOIUrl":"10.1016/j.jmat.2024.100970","url":null,"abstract":"<div><div>Cooperative coupling of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) photosynthesis with organic pollutant degradation is promising strategy applied in chemical synthesis and environmental protection. Nonetheless, the photocatalytic performance is limited by sluggish photogenerated carrier separation and limited redox potentials. Herein, an S-scheme heterojunction was constructed by assembling the TiO<sub>2</sub> nanoparticles and a Schiff-base COF together. The formed S-scheme TiO<sub>2</sub>/COF heterojunction can efficiently produce H<sub>2</sub>O<sub>2</sub> and degrade Rhodamine B (RhB) synchronously. The S-scheme charge transfer mechanism in TiO<sub>2</sub>/COF composite is well unveiled by <em>in situ</em> irradiated X-ray photoelectron spectroscopy and DFT calculation. The femtosecond transient absorption spectra reveal the superior charge migration at interface between TiO<sub>2</sub> and COF. The designed TiO<sub>2</sub>/COF composite shows drastically enhanced H<sub>2</sub>O<sub>2</sub> yield of 1326 μmol·g<sup>−1</sup>·h<sup>−1</sup> in RhB solution, and the AQY value of 4.11% under 420 nm monochromatic light irradiation is achieved. Meanwhile, 100% of RhB degraded under light irradiation for 40 min with TiO<sub>2</sub>/TD COF as photocatalyst. This work exemplifies a promising approach to design COF-based S-scheme heterojunction with ameliorative photocatalytic performance for simultaneous organic pollutants degradation and H<sub>2</sub>O<sub>2</sub> production.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100970"},"PeriodicalIF":8.4,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642744","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}
Shaoan Yan , Pei Xu , Gang Li , Yingfang Zhu , Yujie Wu , Qilai Chen , Sen Liu , Qingjiang Li , Minghua Tang
{"title":"Phase transition mechanism and property prediction of hafnium oxide-based antiferroelectric materials revealed by artificial intelligence","authors":"Shaoan Yan , Pei Xu , Gang Li , Yingfang Zhu , Yujie Wu , Qilai Chen , Sen Liu , Qingjiang Li , Minghua Tang","doi":"10.1016/j.jmat.2024.100968","DOIUrl":"10.1016/j.jmat.2024.100968","url":null,"abstract":"<div><div>Constrained by the inefficiency of traditional trial-and-error methods, especially when dealing with thousands of candidate materials, the swift discovery of materials with specific properties remains a central challenge in contemporary materials research. This study employed an artificial intelligence-driven materials design framework for identifying dopants that impart antiferroelectric properties to HfO<sub>2</sub> materials. This strategy integrates density functional theory (DFT) with machine learning (ML) techniques to swiftly screen HfO<sub>2</sub> materials exhibiting stable antiferroelectric properties based on the critical electric field. This approach aims to overcome the high cost and lengthy cycles associated with traditional trial-and-error and experimental methods. Among 30 undeveloped dopants, four candidate dopants demonstrating stable antiferroelectric properties were identified. Subsequent DFT analysis highlighted the Ga dopant, which displayed favorable characteristics such as a small volume change, minimal lattice deformation, and a low critical electric field after incorporation into hafnium oxide. These findings suggest the potential for stable antiferroelectric performance. Essentially, we established a correlation between the physical characteristics of hafnium oxide dopants and their antiferroelectric performance. The approach facilitates large-scale ML predictions, rendering it applicable to a broad spectrum of functional material designs.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100968"},"PeriodicalIF":8.4,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637787","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}
Lane E. Schultz, Benjamin Afflerbach, Paul M. Voyles, Dane Morgan
{"title":"Machine learning metallic glass critical cooling rates through elemental and molecular simulation based featurization","authors":"Lane E. Schultz, Benjamin Afflerbach, Paul M. Voyles, Dane Morgan","doi":"10.1016/j.jmat.2024.100964","DOIUrl":"10.1016/j.jmat.2024.100964","url":null,"abstract":"<div><div>We have developed a machine learning model for critical cooling rates for metallic glasses based on computational properties, supporting in-silico screening for desired <em>R</em><sub>c</sub> values and significantly reducing reliance on time-consuming laboratory work. We compare results for features derived from easy-to-compute functions of elemental properties to more complex physically motivated properties using <em>ab initio</em>, machine-learning potentials, and empirical potential molecular dynamics methods. The established approach enables property acquisition across a diverse range of alloys. Analysis of various features for 34 alloys from 20 chemical systems shows that the best model for critical cooling rates was learned from one elemental property-based feature and three simulated features. The elemental property based feature is an ideal entropy value based on alloy stoichiometry. The simulated features were acquired from estimates of energies above the convex hull, changes in heat capacity, and the fraction of icosahedra-like Voronoi polyhedra. Models were assessed through a demanding cross validation test based on repeatedly leaving out full chemical systems as test sets and had an <em>R</em><sup>2</sup> of 0.78 and a mean average error of 0.76 in units of lg(K/s). We demonstrate with Shapley additive explanation analysis that the most impactful features have physically reasonable influence on model predictions. The established methodology can be applied to other high-throughput studies of material properties of diverse compositions.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100964"},"PeriodicalIF":8.4,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142609975","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}