Acta Materialia最新文献

筛选
英文 中文
Impact of dislocation densities on the microscale strength of single-crystal strontium titanate
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-04 DOI: 10.1016/j.actamat.2025.121004
Jiawen Zhang , Xufei Fang , Wenjun Lu
{"title":"Impact of dislocation densities on the microscale strength of single-crystal strontium titanate","authors":"Jiawen Zhang ,&nbsp;Xufei Fang ,&nbsp;Wenjun Lu","doi":"10.1016/j.actamat.2025.121004","DOIUrl":"10.1016/j.actamat.2025.121004","url":null,"abstract":"<div><div>Dislocations in ceramics at room temperature are attracting increasing research interest. Dislocations may bring a new perspective for tuning physical and mechanical properties in advanced ceramics. Here, we investigate the dislocation density dependent micromechanical properties of single-crystal SrTiO<sub>3</sub> by tuning the dislocation densities (from ∼10<sup>10</sup> m<sup>-2</sup> up to ∼10<sup>14</sup> m<sup>-2</sup>). Using micropillar compression tests, we find the samples exhibit a transition from brittle fracture (if no dislocation is present in the pillars) to plastic yield (with pre-engineered dislocations in the pillars). Within the regime of plastic deformation, the yield strength and plastic flow behavior exhibit a strong dependence on the dislocation density. The yield strength first decreases and then increases with the increase of dislocation densities. Detailed examination via post-mortem transmission electron microscopy reveals a complex evolution of the dislocation structure, highlighting the critical role played by dislocations in regulating the brittle/ductile behavior in SrTiO<sub>3</sub> at room temperature. Our findings shed new light on dislocation-mediated mechanical properties in ceramics and may provide designing guidelines for the prospective dislocation-based devices.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121004"},"PeriodicalIF":8.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768388","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}
引用次数: 0
Multiscale characterization of WAAMed martensitic stainless steel: Correlation between experimental AM thermal cycles, microstructural evolution and mechanical properties
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-02 DOI: 10.1016/j.actamat.2025.120972
Jules L’Hostis , Ludovic Thuinet , Emmanuel Cadel , Marie-Noëlle Avettand-Fènoël
{"title":"Multiscale characterization of WAAMed martensitic stainless steel: Correlation between experimental AM thermal cycles, microstructural evolution and mechanical properties","authors":"Jules L’Hostis ,&nbsp;Ludovic Thuinet ,&nbsp;Emmanuel Cadel ,&nbsp;Marie-Noëlle Avettand-Fènoël","doi":"10.1016/j.actamat.2025.120972","DOIUrl":"10.1016/j.actamat.2025.120972","url":null,"abstract":"<div><div>An Er410 NiMo martensitic stainless steel thin wall was built using wire-arc additive manufacturing (WAAM) based on cold metal transfer (CMT) to study the microstructural evolution during elaboration. For this purpose, thermal cycles were recorded <em>in situ</em> using thermocouples inserted in the melt pool and building parameters were tailored to maximize the reproducibility of thermal cycles. The wall structure was characterized from the macroscopic to the atomic scale and its hardness as well as its tensile properties were measured. Three macroscopic zones could be differentiated in the wall depending on the thermal conditions: the top zone, fully re-austenitized during deposition of the last layer, the middle zone, tempered by at least one thermal cycle and the bottom zone, under thermal influence of the substrate. The microstructure of the wall is almost fully martensitic, organized inside large columnar grains oriented towards the building direction, with a small fraction of residual inter-lath austenite only detected in the tempered middle layers. At the microscopic and mesoscopic scales, C, Cr and Ni atomic segregations are revealed in the top zone, and C and Cr segregations in the middle zone. During re-austenitization, necklaces of new small prior austenite grains (PAGs) formed at the boundaries of the previous ones. A strong microstructural differentiation occurs during the 3rd reheating, where the top of a layer is fully re-austenitized while the middle and bottom parts experience an inter-critical and subcritical thermal treatment, respectively. This differentiation leads to periodic oscillations of the materials’ hardness in the middle zone along the building direction which are mainly explained by different degrees of tempering in the martensite. Mechanisms are proposed to explain the different microstructural evolutions during elaboration. Finally, tensile testing shows isotropic mechanical properties, which are close to those of the desired commercial “tempered” state.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120972"},"PeriodicalIF":8.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800509","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}
引用次数: 0
Superstrong direct adhesion of Au, Ag, and Cu electrodes to oxide substrates via interfacial engineering
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-02 DOI: 10.1016/j.actamat.2025.121008
Eunwook Jeong , Sang-Geul Lee , Seung Min Yu , Jeongeun Chae , Seung Zeon Han , Gun-Hwan Lee , Yoshifumi Ikoma , Eun-Ae Choi , Jungheum Yun
{"title":"Superstrong direct adhesion of Au, Ag, and Cu electrodes to oxide substrates via interfacial engineering","authors":"Eunwook Jeong ,&nbsp;Sang-Geul Lee ,&nbsp;Seung Min Yu ,&nbsp;Jeongeun Chae ,&nbsp;Seung Zeon Han ,&nbsp;Gun-Hwan Lee ,&nbsp;Yoshifumi Ikoma ,&nbsp;Eun-Ae Choi ,&nbsp;Jungheum Yun","doi":"10.1016/j.actamat.2025.121008","DOIUrl":"10.1016/j.actamat.2025.121008","url":null,"abstract":"<div><div>Electronic and optoelectronic devices usually include metal electrodes, particularly Au, Ag, and Cu layers, owing to their excellent conductivities. Achieving robust adhesion between these coinage metal electrode layers and various oxide substrates remains a considerable challenge due to the weak O affinities of coinage metals, specifically that of Au. Direct contact between the electrodes and substrates without electronically deficient intermediates, such as Ti and Cr adhesive layers, is highly desirable for improving device performance. In this study, we numerically hypothesize and experimentally confirm that the incorporation of excess atomic O interstitials into the Au/oxide interfaces and Au surfaces substantially enhances the direct adhesion between the Au electrodes and oxide substrates, while preserving the uniqueness of the Au electrodes. Our findings highlight the role of O interstitials as chemical bridges between Au electrodes and oxide substrates in film structures. The unprecedented direct adhesion of the Au electrodes to oxide substrates was detected (exhibiting enhanced adhesion strength from 0.02 to &gt; 50 N); this adhesion strength is substantially higher than those (&lt; 20 N) afforded by conventional techniques. The proposed strategy was extended to Cu and Ag electrodes with compelling evidence using atomic N and O interstitials. The superstrong adhesion of these metal film electrodes was realized without compromising the metal electrode integrity, paving the way for advancing the integration of metal electrodes into devices.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121008"},"PeriodicalIF":8.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interface-plane parameterization for macroscopic grain boundary identification
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-01 DOI: 10.1016/j.actamat.2025.120966
A. Morawiec
{"title":"Interface-plane parameterization for macroscopic grain boundary identification","authors":"A. Morawiec","doi":"10.1016/j.actamat.2025.120966","DOIUrl":"10.1016/j.actamat.2025.120966","url":null,"abstract":"<div><div>The geometric state of a flat boundary is frequently described using the so-called macroscopic parameters. They are a principal tool for dealing with interfaces at the continuous scale. The paper describes a new method for macroscopic identification of boundaries. The proposed approach is based on Euler angles representing orientations of the crystals. Two pairs of the angles are directly related to two vectors normal to the boundary plane in the crystal reference frames, and the new boundary representation can be viewed as a triplet composed of these vectors and the angle of rotation about the axis perpendicular to the plane. The representation resembles the ‘interface-plane scheme’, but unlike the latter, it is a proper parameterization. Basic practical aspects of the parameterization (such as equivalences due to symmetries, fundamental regions, uniform distribution of boundaries) are considered. The parameterization is applied to examination of Bulatov-Reed-Kumar model of grain boundary energy and reveals its previously unknown features. The proposed boundary identification method, apart from its use in numerical calculations, appeals to physical intuition.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120966"},"PeriodicalIF":8.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantifying and visualizing the microscopic degrees of freedom of grain boundaries in the Wigner–Seitz cell of the displacement-shift-complete lattice
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-01 DOI: 10.1016/j.actamat.2025.120968
I.S. Winter , T. Frolov
{"title":"Quantifying and visualizing the microscopic degrees of freedom of grain boundaries in the Wigner–Seitz cell of the displacement-shift-complete lattice","authors":"I.S. Winter ,&nbsp;T. Frolov","doi":"10.1016/j.actamat.2025.120968","DOIUrl":"10.1016/j.actamat.2025.120968","url":null,"abstract":"<div><div>We introduce a grain boundary (GB) translation vector, <span><math><msup><mrow><mi>t</mi></mrow><mrow><mi>W</mi><mi>S</mi></mrow></msup></math></span>, to describe and quantify the domain of the microscopic degrees of freedom of GBs. It has long been recognized that for fixed macroscopic degrees of freedom of a GB there exists a large multiplicity of states characterized by different relative grain translations. More recently another degree of freedom, <span><math><mrow><mo>[</mo><mi>n</mi><mo>]</mo></mrow></math></span>, the number of GB atoms, has emerged and is now recognized as an equally important component of GB structural multiplicity. In this work, we show that all GB microstates can be uniquely characterized by their value of <span><math><msup><mrow><mi>t</mi></mrow><mrow><mi>W</mi><mi>S</mi></mrow></msup></math></span>, which is located within the Wigner–Seitz (WS) cell of the Displacement-Shift-Complete lattice (DSCL) of the GB. The GB translation vector captures information about both the translation state and the number of GB atoms. We show that the density of GB microstates inside the WS cell of the DSCL is not uniform and can form clusters that correspond to different GB phases. The vectors connecting the centers of the clusters correspond to the Burgers vectors of GB phase junctions, which can be predicted without building the junctions. Using <span><math><msup><mrow><mi>t</mi></mrow><mrow><mi>W</mi><mi>S</mi></mrow></msup></math></span>, we quantify GB excess shear and argue that it is defined up to a DSCL vector, which has implications for thermodynamic equilibrium conditions. Additionally, this work generalizes the definition of the number of GB atoms <span><math><mrow><mo>[</mo><mi>n</mi><mo>]</mo></mrow></math></span> to asymmetric boundaries.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120968"},"PeriodicalIF":8.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790950","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Brittle and Ductile Deformations in Uniaxial Compression of Si Micropillars 硅微柱单轴压缩时的脆性和韧性变形
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-01 DOI: 10.1016/j.actamat.2025.121007
Boyang Gu , Yang Li , Adrian Diaz , Yipeng Peng , David L. McDowell , Youping Chen
{"title":"Brittle and Ductile Deformations in Uniaxial Compression of Si Micropillars","authors":"Boyang Gu ,&nbsp;Yang Li ,&nbsp;Adrian Diaz ,&nbsp;Yipeng Peng ,&nbsp;David L. McDowell ,&nbsp;Youping Chen","doi":"10.1016/j.actamat.2025.121007","DOIUrl":"10.1016/j.actamat.2025.121007","url":null,"abstract":"<div><div>This work presents a multiscale study of the uniaxial compression of Si pillars, with diameters ranging from 50 nm to 360 nm, using the Concurrent Atomistic-Continuum (CAC) method. The simulations reproduce the brittle and ductile deformation behaviors of Si pillars observed in experiments. For defect-free Si pillars compressed by a perfectly smooth flat punch with a repulsive force field to reflect an assumed rigid indenter, dislocations are nucleated from the corner of the bottom surface for pillars with diameters of 100 nm and below, while for pillars with diameters of 220 nm and above, dislocations nucleate from the top surface; multiple slip systems are activated in all pillars except for the pillar with a diameter of 50 nm. A strong size effect is thus demonstrated with regard to the nucleation of dislocations. Another key finding is the critical role of defects on the indenter surface. For a perfectly flat indenter, all the defect-free Si pillars with diameters ranging from 50 nm to 360 nm exhibit ductile deformation. By contrast, for an indenter with surface steps, all pillars with diameters of 100 nm and above deform in a brittle manner. These surface steps cause sequential nucleation of dislocations and activation of two slip systems, leading to dislocation intersection and formation of a sessile Lomer lock. Continued pileups of dislocations against the Lomer lock lead to the initiation of a crack at the intersection. The deformation mechanism underlying the crack formation is thus demonstrated.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121007"},"PeriodicalIF":8.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Glass-like thermal conduction in crystalline Mg2Sn-based high-entropy materials
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-01 DOI: 10.1016/j.actamat.2025.121005
Hongyao Zhang , Haotian Gao , Tianxiang Jiang , Qiang Feng , Huili Liu , Tongsuo Lu , Beibei Xu , Wujie Qiu , He Lin , Kunpeng Zhao
{"title":"Glass-like thermal conduction in crystalline Mg2Sn-based high-entropy materials","authors":"Hongyao Zhang ,&nbsp;Haotian Gao ,&nbsp;Tianxiang Jiang ,&nbsp;Qiang Feng ,&nbsp;Huili Liu ,&nbsp;Tongsuo Lu ,&nbsp;Beibei Xu ,&nbsp;Wujie Qiu ,&nbsp;He Lin ,&nbsp;Kunpeng Zhao","doi":"10.1016/j.actamat.2025.121005","DOIUrl":"10.1016/j.actamat.2025.121005","url":null,"abstract":"<div><div>Understanding and engineering thermal transport in complex structures is essential for the development of materials with ultralow lattice thermal conductivity. In this study, we examine the unusual thermal transport behavior of Mg<sub>2</sub>Sn-based high-entropy materials, using a combination of pair distribution function (PDF) analysis, first-principles calculations, and theoretical modeling. Our findings demonstrate that the crystalline high-entropy materials exhibit glass-like thermal transports, characterized by an exceptionally low lattice thermal conductivity that increases monotonically with increasing temperature across the entire measured range, devoid of the characteristic peaks typical of crystalline materials. This unique behavior is attributed to the large atomic displacement parameter (ADP) of Mg atoms, which causes the Einstein oscillators to significantly reduce lattice thermal conductivity, complemented by the strong scattering of phonons by the nanoscale chemical fluctuations and a dense concentration of point defects within the high-entropy structure. These insights deepen our understanding of thermal transport in complex-structured materials, such as Mg<sub>2</sub>Sn-related compounds, and offer a foundation for designing new materials with tailored thermal conductivities for advanced thermal management and thermoelectric applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121005"},"PeriodicalIF":8.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrochemical potential in multilayer solid electrolytes and mechanical implications
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-04-01 DOI: 10.1016/j.actamat.2025.120982
So Yeon Kim , Ju Li
{"title":"Electrochemical potential in multilayer solid electrolytes and mechanical implications","authors":"So Yeon Kim ,&nbsp;Ju Li","doi":"10.1016/j.actamat.2025.120982","DOIUrl":"10.1016/j.actamat.2025.120982","url":null,"abstract":"<div><div>Rechargeable all-solid-state batteries (ASSBs) offer improved safety and the potential for advanced chemistries, but the susceptibility of solid electrolytes (SEs) to electrochemo-mechanical degradation remains a major challenge. This degradation manifests in two modes: a fast longitudinal mode, such as short-circuiting dendrites, and a slow transverse mode, such as in-plane cracking and isolated alkali metal formation. While prior research has mainly focused on mitigating the longitudinal mode, the transverse mode is becoming increasingly critical, particularly under the practically required pressure-less conditions. Here, we demonstrate through thermodynamic modeling that multilayering the SE separator can mitigate electrochemical instabilities attributed to abrupt jumps in the chemical potential of neutral Li atoms (Li<span><math><msup><mrow></mrow><mrow><mn>0</mn></mrow></msup></math></span>) within the SE separator, contributing to transverse mechanical degradation. We first derive an analytic solution for the Li<span><math><msup><mrow></mrow><mrow><mn>0</mn></mrow></msup></math></span> chemical potential profile within SEs, confirming its extreme sensitivity to SE-specific redox-sensitive electronic conductivities and boundary potentials at the SE edges. Inspired by this sensitivity, we propose and theoretically demonstrate that multilayering can confine potential jumps to less detrimental spatial/Li<span><math><msup><mrow></mrow><mrow><mn>0</mn></mrow></msup></math></span>-potential regimes, thereby mitigating transverse degradation and delaying longitudinal degradation as well. We then discuss the effects of both extrinsic and intrinsic factors on this approach, along with their practical implications. Overall, our findings suggest that multilayered SEs can provide a comprehensive strategy against both transverse and longitudinal degradation modes, outlining critical parameters to consider in the development of pressure-less ASSBs with enhanced electrochemical performance and damage resistance.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120982"},"PeriodicalIF":8.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143807346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Statistical mechanics, entropy and temperature analog of dislocations moving on fluctuating resistance landscapes
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-03-31 DOI: 10.1016/j.actamat.2025.121002
Shuang Lyu , Yuanhang Xia , Wei Li , Te Zhu , Yue Chen , Alfonso H.W. Ngan
{"title":"Statistical mechanics, entropy and temperature analog of dislocations moving on fluctuating resistance landscapes","authors":"Shuang Lyu ,&nbsp;Yuanhang Xia ,&nbsp;Wei Li ,&nbsp;Te Zhu ,&nbsp;Yue Chen ,&nbsp;Alfonso H.W. Ngan","doi":"10.1016/j.actamat.2025.121002","DOIUrl":"10.1016/j.actamat.2025.121002","url":null,"abstract":"<div><div>High/medium-entropy alloys, also known as complex concentrated alloys (CCAs), are so called because the mixing entropy reaches a maximum when the constituent multi-elements adopt equiatomic ratios. However, the mixing entropy relates little to mechanical strength for which these alloys are most studied. By analyzing dislocations in VCoNi via electron microscopy and molecular-dynamics from a machine interatomic potential, their energies are found to obey a maximum-entropy distribution in the random alloy state, but not in the annealed state where local chemical order (LCO) exists. The maximum-entropy distribution is characterized by an athermal, mechanical analog of temperature which relates directly to the alloy strength and dominates over the real temperature over a wide range. The entropy of dislocations is a fingerprint of LCO, and statistical mechanics is an impeccable theoretical framework for understanding dislocations and strength in CCAs.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121002"},"PeriodicalIF":8.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736946","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}
引用次数: 0
Ruddlesden-Popper Tolerance Factor: An Indicator Predicting Stability of 2D Ruddlesden-Popper Phases
IF 9.4 1区 材料科学
Acta Materialia Pub Date : 2025-03-31 DOI: 10.1016/j.actamat.2025.120999
Hyo Gyeong Shin, Eun Ho Kim, Jaeseon Kim, Hyo Kim, Donghwa Lee
{"title":"Ruddlesden-Popper Tolerance Factor: An Indicator Predicting Stability of 2D Ruddlesden-Popper Phases","authors":"Hyo Gyeong Shin, Eun Ho Kim, Jaeseon Kim, Hyo Kim, Donghwa Lee","doi":"10.1016/j.actamat.2025.120999","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.120999","url":null,"abstract":"Two-dimensional Ruddlesden-Popper (RP) phases receive the focus of extensive research because of their unique optical and electrical properties. Accurate prediction of stable RP phases can expedite finding new RP compositions with improved properties for practical applications. However, most attempts are limited to finding new RP phases by employing time-consuming computational approaches. Although descriptors such as cationic radius ratio or Goldschmidt tolerance factor can be used alternatively, they have shown limitation in predicting stable RP phases. In this study, thus we develop a novel RP tolerance factor (&lt;span&gt;&lt;span style=\"\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mi is=\"true\"&gt;t&lt;/mi&gt;&lt;mrow is=\"true\"&gt;&lt;mi is=\"true\"&gt;R&lt;/mi&gt;&lt;mi is=\"true\"&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"&gt;&lt;svg aria-hidden=\"true\" focusable=\"false\" height=\"2.202ex\" role=\"img\" style=\"vertical-align: -0.582ex;\" viewbox=\"0 -697.5 1529.9 947.9\" width=\"3.553ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"&gt;&lt;g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"&gt;&lt;g is=\"true\"&gt;&lt;g is=\"true\"&gt;&lt;use xlink:href=\"#MJMATHI-74\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;g is=\"true\" transform=\"translate(361,-150)\"&gt;&lt;g is=\"true\"&gt;&lt;use transform=\"scale(0.707)\" xlink:href=\"#MJMATHI-52\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;g is=\"true\" transform=\"translate(537,0)\"&gt;&lt;use transform=\"scale(0.707)\" xlink:href=\"#MJMATHI-50\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;/g&gt;&lt;/g&gt;&lt;/g&gt;&lt;/svg&gt;&lt;span role=\"presentation\"&gt;&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mi is=\"true\"&gt;t&lt;/mi&gt;&lt;mrow is=\"true\"&gt;&lt;mi is=\"true\"&gt;R&lt;/mi&gt;&lt;mi is=\"true\"&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;&lt;/span&gt;&lt;script type=\"math/mml\"&gt;&lt;math&gt;&lt;msub is=\"true\"&gt;&lt;mi is=\"true\"&gt;t&lt;/mi&gt;&lt;mrow is=\"true\"&gt;&lt;mi is=\"true\"&gt;R&lt;/mi&gt;&lt;mi is=\"true\"&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/script&gt;&lt;/span&gt;) derived through machine learning based process, which exhibits high accuracy in classifying RP and non-RP phases. The &lt;span&gt;&lt;span style=\"\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mi is=\"true\"&gt;t&lt;/mi&gt;&lt;mrow is=\"true\"&gt;&lt;mi is=\"true\"&gt;R&lt;/mi&gt;&lt;mi is=\"true\"&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"&gt;&lt;svg aria-hidden=\"true\" focusable=\"false\" height=\"2.202ex\" role=\"img\" style=\"vertical-align: -0.582ex;\" viewbox=\"0 -697.5 1529.9 947.9\" width=\"3.553ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"&gt;&lt;g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"&gt;&lt;g is=\"true\"&gt;&lt;g is=\"true\"&gt;&lt;use xlink:href=\"#MJMATHI-74\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;g is=\"true\" transform=\"translate(361,-150)\"&gt;&lt;g is=\"true\"&gt;&lt;use transform=\"scale(0.707)\" xlink:href=\"#MJMATHI-52\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;g is=\"true\" transform=\"translate(537,0)\"&gt;&lt;use t","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"58 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信