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}
Yu Xin , Zerui Liu , Chunyan Wang , Likai Wang , Zhen Zhou , Lu Yang , Hongguo Hao , Lin Jiang , Daopeng Zhang , Jianzhuang Jiang
{"title":"Co–doped nitrogenated carbon nanotubes encapsulating CoNi alloys as bifunctional catalysts for urea-assisted rechargeable Zn-air battery","authors":"Yu Xin , Zerui Liu , Chunyan Wang , Likai Wang , Zhen Zhou , Lu Yang , Hongguo Hao , Lin Jiang , Daopeng Zhang , Jianzhuang Jiang","doi":"10.1016/j.jmat.2024.100965","DOIUrl":"10.1016/j.jmat.2024.100965","url":null,"abstract":"<div><div>As a desirable alternative for oxygen evolution reaction (OER), urea oxidation reaction (UOR) with the effectively reduced overpotential has attracted considerable attention in pollutant degradation and rechargeable Zn-air battery (ZAB). Herein, a bifunctional electrocatalyst with CoNi alloy and Co<img>N dual active sites encapsulated by nitrogen-doped carbon nanotubes have been rationally designed and successfully prepared. The as-obtained catalyst CoNi/Co–NCNT displays excellent catalytic activity for oxygen reduction (ORR) and UOR with a narrow potential difference of 0.56 V. The urea-assisted rechargeable ZABs based on CoNi/Co–NCNT provide higher energy conversion efficiency (61%), 15% higher than that of conventional ZABs. In addition to verify the UOR pathway on the CoNi/Co–NCNT, DFT calculations reveal that CoNi alloy and Co<img>N in CoNi/Co–NCNT synergistically function as the main active sites for ORR and UOR. The excellent ORR catalytic performance and the superior energy conversion efficiency of CoNi/Co–NCNT based urea-assisted rechargeable ZAB is expected to accelerate the practical application of ZAB technology. This work paved a new way for the development of bifunctional catalysts for higher efficiency ZABs, and also provides a potential scheme for disposing urea rich wastewater.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100965"},"PeriodicalIF":8.4,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601173","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}
Laura Cangini , Haofeng Huang , Changhao Zhao , Jurij Koruza , Ke Wang , Jürgen Rödel , Lovro Fulanović
{"title":"Hardening of K0.5Na0.5NbO3 piezoceramics with Cu and the temperature dependence in high-power drive","authors":"Laura Cangini , Haofeng Huang , Changhao Zhao , Jurij Koruza , Ke Wang , Jürgen Rödel , Lovro Fulanović","doi":"10.1016/j.jmat.2024.100962","DOIUrl":"10.1016/j.jmat.2024.100962","url":null,"abstract":"<div><div>This study investigates the relationship between the electro-mechanical properties of Cu-doped potassium sodium niobate (KNN) piezoceramics driven at high vibration velocities and their structural origins. Intrinsic and extrinsic contributions to the dynamic strain were quantified at high-power resonance conditions by <em>in-situ</em> high-energy X-ray diffraction. These contributions were correlated to the observed sub-coercive dielectric and piezoelectric responses. Cu doping impairs extrinsic contributions of KNN due to the movement of non–180° domains, akin to acceptor-doped hard PZT, reducing the fraction of transverse strain originating from non–180° domain wall motion over the total strain of 5% at 0.8 m/s. Therefore, the performance of Cu-doped KNN and PZT were found to be comparable. Both systems exhibit a high mechanical quality factor at low vibration velocity, which decreases at high displacement rates. Additionally, the temperature dependence of electromechanical properties for different Cu doping amounts was investigated. In particular, the mechanical quality factor at the vibration velocity of 1 m/s in a temperature range of −40 °C to 140 °C was studied. According to the findings, the composition doped with 0.5% Cu exhibited a stable vibration at 1 m/s, with only 10% variation in the mechanical quality factor between 20 °C and 140 °C.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100962"},"PeriodicalIF":8.4,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601170","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}
Kaiqi Zhu , Fu Lv , Jiamin Lin , Zijian Hong , Yongjun Wu , Yuhui Huang
{"title":"Optimization of electro-strain and ferroelectric properties of P(VDF-TrFE) films under the synergistic effect of PTO nanosheets and in-situ electrostatic field","authors":"Kaiqi Zhu , Fu Lv , Jiamin Lin , Zijian Hong , Yongjun Wu , Yuhui Huang","doi":"10.1016/j.jmat.2024.100963","DOIUrl":"10.1016/j.jmat.2024.100963","url":null,"abstract":"<div><div>Traditional ferroelectric materials, such as lead zirconate titanate (PZT) ceramics, exhibit positive strain when subjected to an electric field along the polarization direction. In contrast, the piezoelectric polymer polyvinylidene fluoride (PVDF) and its copolymer P(VDF-TrFE) display unique negative strain properties. While extensive research has focused on understanding the origin and mechanisms of this negative strain, limited efforts have been directed toward regulating these properties. This study optimizes the electro-strain and ferroelectric properties of P(VDF-TrFE) piezoelectric films through the synergistic effect of PbTiO<sub>3</sub> nanosheets and an <em>in-situ</em> electrostatic field. Our results demonstrate that while the incorporation of PbTiO<sub>3</sub> nanosheets does not notably enhance ferroelectricity, it significantly improves electro-strain properties, particularly negative strain, which increases from −0.097% to −0.185%, an enhancement of 91%. Moreover, the ferroelectric polarization and positive strain of P(VDF-TrFE) are further enhanced under the combined influence of PbTiO<sub>3</sub> nanosheets and <em>in-situ</em> electrostatic field, increasing maximum polarization from 10.79 μC/cm<sup>2</sup> to 13.16 μC/cm<sup>2</sup>, a 22% improvement, and positive strain from 0.213% to 0.267%, a 25% enhancement. We propose a possible mechanism for these improvements, attributed to the enhanced flexibility of the amorphous phase and increased content of polar β-phase in P(VDF-TrFE) films under this synergistic effect. This work highlights novel strategies for controlling the electro-strain and ferroelectric properties of P(VDF-TrFE) piezoelectric films.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100963"},"PeriodicalIF":8.4,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601172","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}
Xiang Yu , Chenyi Li , Li Li , Minghai Yao , Hanxiao Gao , Yuquan Liu , Ze Yuan , Shengfei Tang , Quan Luo , Haibo Zhang , Yang Liu , Huamin Zhou
{"title":"Superb energy density in biomass-based nanocomposites with ultralow loadings of nanofillers","authors":"Xiang Yu , Chenyi Li , Li Li , Minghai Yao , Hanxiao Gao , Yuquan Liu , Ze Yuan , Shengfei Tang , Quan Luo , Haibo Zhang , Yang Liu , Huamin Zhou","doi":"10.1016/j.jmat.2024.100960","DOIUrl":"10.1016/j.jmat.2024.100960","url":null,"abstract":"<div><div>Biomass dielectric polymers hold promise in developing renewable and biodegradable capacitive energy storage devices. However, their typical discharged energy density remains relatively low (<20 J/cm<sup>3</sup>) compared to other existing synthetic polymers derived from petroleum sources. Here a greatly enhanced discharged energy density is reported in diluted cyanoethyl cellulose (CEC) nanocomposites with inclusion of ultralow loadings (0.3%, in volume) of 30 nm sized TiO<sub>2</sub> nanoparticles. Owing to the interfacial polarization introduced by interface, the composite of 0.3% exhibits a large dielectric constant of 29.2 at 1 kHz, which can be described by interphase dielectric model. Meanwhile, the introduction of nanofillers facilitate the formation of deeper traps impeding electrical conduction in CEC, which results in an ultrahigh breakdown strength of 732 MV/m. As a result, a remarkable discharged energy density of 12.7 J/cm<sup>3</sup> with a charge-discharge efficiency above 90% is achieved, exceeding current ferroelectric-based and biomass-based nanocomposites. Our work opens a novel route for scalable biomass-based dielectrics with high energy storage properties.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100960"},"PeriodicalIF":8.4,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594298","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}
Di Wu , Yingxin He , Chi Lin , Bing Li , Jiangping Ma , Lujie Ruan , Yajie Feng , Chaogang Ban , Junjie Ding , Xiaoxing Wang , Danmei Yu , Li-Yong Gan , Xiaoyuan Zhou
{"title":"Atmosphere-driven metal-support synergy in ZnO/Au catalysts for efficient piezo-catalytic hydrogen evolution","authors":"Di Wu , Yingxin He , Chi Lin , Bing Li , Jiangping Ma , Lujie Ruan , Yajie Feng , Chaogang Ban , Junjie Ding , Xiaoxing Wang , Danmei Yu , Li-Yong Gan , Xiaoyuan Zhou","doi":"10.1016/j.jmat.2024.100959","DOIUrl":"10.1016/j.jmat.2024.100959","url":null,"abstract":"<div><div>Piezo-catalysis, which leverages mechanical energy to drive chemical reactions, is emerging as a promising method for sustainable energy production. While the enhancement of piezo-catalytic performance through metal-support interactions is well-documented, the critical influence of the synthesis atmosphere during metal-loaded piezo-catalyst preparation has been a notable gap in the field. To this end, we systematically investigate how different atmospheric conditions during the synthesis of catalysts—without gas flow or with Ar, N<sub>2</sub> and O<sub>2</sub>—affect metal dispersion, oxidation states, piezo-carrier dynamics, and electronic structure, and subsequently shape the metal-support interactions and piezo-catalytic activity. ZnO/Au, with Au deposited on ZnO, is selected as the model system, and hydrogen evolution reaction is used as the probe reaction. Our results demonstrate that an oxygen-enriched atmosphere significantly enhances the metal-support interactions, achieving an ultrahigh net hydrogen yield of 16.5 mmol·g<sup>−1</sup>·h<sup>−1</sup> on ZnO/Au, a 3.58-fold increase over pristine ZnO. Specifically, the performance improvements substantially surpass those synthesized under other atmospheric conditions. Conversely, exposure to CO<sub>2</sub> transforms the ZnO support into ZnCO<sub>3</sub>, adversely affecting its catalytic activity. These findings reveal the crucial impact of synthesis conditions on piezo-catalyst performance and thereby open new avenues for optimizing catalyst systems for enhanced sustainability.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100959"},"PeriodicalIF":8.4,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142579900","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}
Mingxin Lu , Yan Fang , Xiaoyu Xu , Xiaoying Feng , Haoqi Xu , Liyang Zhou , Hui Wang , Bin Yan , Chao Chen , Hui Mei , Jie Xu , Feng Gao
{"title":"Non-equimolar bismuth-layered [CaxSr(1–x)/3Ba(1–x)/3Pb(1–x)/3]Bi4Ti4O15 high-entropy ceramics with high curie temperature","authors":"Mingxin Lu , Yan Fang , Xiaoyu Xu , Xiaoying Feng , Haoqi Xu , Liyang Zhou , Hui Wang , Bin Yan , Chao Chen , Hui Mei , Jie Xu , Feng Gao","doi":"10.1016/j.jmat.2024.100945","DOIUrl":"10.1016/j.jmat.2024.100945","url":null,"abstract":"<div><div>Aurivillius phase ceramics exhibit significant potential in high-temperature piezoelectric devices due to their high Curie temperature. However, the rapid decrease in electrical resistivity at high temperatures limits their application. In this work, a series of non-equimolar high-entropy piezoelectric ceramics [Ca<sub><em>x</em></sub>Sr<sub>(1–<em>x</em>)/3</sub>Ba<sub>(1–<em>x</em>)/3</sub>Pb<sub>(1–<em>x</em>)/3</sub>]Bi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> were designed and prepared <em>via</em> a conventional solid-state method, and the influence of configurational entropy on the microstructure and electrical properties was investigated. The results show that the pure Aurivillius phase was obtained for all compositions. Due to the hysteretic diffusion effect caused by high entropy design, the grain boundary density is effectively increased, leading to a degradation of electrical transport properties. The results of Raman and TEM indicate that disordered structure and various lattice distortions such as edge dislocations, twists, and tilts of oxygen octahedra coexist in high-entropy ceramics, which synergistically contribute to the increase in ceramic electrical resistivity. Consequently, the electrical resistivity at 500 °C increased by 1–2 orders of magnitude, the sample with <em>x</em> = 0.4 exhibits high electrical resistivity (1.18 × 10<sup>8</sup> Ω·cm), and also boasts a high piezoelectric coefficient (14 pC/N) and an optimal operating temperature (>550 °C). This work highlights a way to obtain high-performance piezoelectric ceramics with high Curie temperature through the non-equimolar high-entropy composition design.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100945"},"PeriodicalIF":8.4,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142520129","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}