Journal of the American Ceramic Society最新文献

{"title":"Grain refinement of V-containing high-entropy borides during spark plasma sintering","authors":"Yao Yang,&nbsp;Shuyong Liang,&nbsp;Jianqiang Bi,&nbsp;Hongli Hou,&nbsp;Linjing Qiao,&nbsp;Shushuai Liu,&nbsp;Tao Wang,&nbsp;Hongyu Gong,&nbsp;Zhao Qian,&nbsp;Jinwang Shi,&nbsp;Weiqiang Li","doi":"10.1111/jace.20503","DOIUrl":"https://doi.org/10.1111/jace.20503","url":null,"abstract":"<p>In general, the grains of ceramic materials tend to grow and coarsen with the prolonging of holding time at high temperatures due to grain boundary migration. In this study, high-entropy diboride ceramics composed of (Hf_0.2Zr_0.2Ta_0.2V_0.2Nb_0.2)B₂ were prepared using spark plasma sintering (SPS) at 30 MPa. Notably, grain refinement of the high-entropy diboride ceramics with increased holding times during the SPS process was unexpectedly observed. Specifically, the grain sizes of the (Hf_0.2Zr_0.2Ta_0.2V_0.2Nb_0.2)B₂ were refined from approximately 6 µm (synthesized at 1900°C for 5 min) to around 2 µm (synthesized at 1900°C for 10 min). This intriguing phenomenon is likely attributable to the intrinsic lattice distortion observed in high-entropy ceramics. The introduction of VB₂ was found to significantly enhance lattice distortion, playing a crucial role in the grain refinement of the (Hf_0.2Zr_0.2Ta_0.2V_0.2Nb_0.2)B₂. Notably, the grain refinement resulted in significant improvements in flexural strength and fracture toughness. This work offers a novel strategy for tailoring the microstructure and mechanical properties of high-entropy ceramics.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of cement water contacting an aged cementitious grout on the dissolution rates of inactive nuclear glass SON68","authors":"Mathieu Debure,&nbsp;Sylvain Grangeon,&nbsp;Christelle Martin,&nbsp;Nicolas Michau,&nbsp;Yannick Linard,&nbsp;Xavier Bourbon,&nbsp;Sandra Ory,&nbsp;Nicolas Maubec,&nbsp;Catherine Lerouge","doi":"10.1111/jace.20500","DOIUrl":"https://doi.org/10.1111/jace.20500","url":null,"abstract":"<p>The long-term behavior of high-level radioactive waste glass depends on the mineralogical and geochemical interactions between the various components of the multibarrier system, under geological repository conditions. The present study focuses on SON68 glass alteration in synthetic cement water and at 50°C and 70°C. While pH &gt; 10, the glass dissolution rates were lower when contacting synthetic cement water than deionized water. This effect stems from the high Ca concentration and the presence of Si in the porewater. The initial dissolution rates at low reaction progress (3.4 ± 1.0 × 10⁻² g m⁻² d⁻¹ at 50°C and 1.9 ± 0.8 × 10⁻² g m⁻² day⁻¹ at 70°C) and the long-term dissolution rates at high reaction progress (1.5 ± 0.5 × 10⁻⁵ g m⁻² day⁻¹ at 50°C and 6.7 ± 1.0 × 10⁻⁵ g m⁻² day⁻¹ at 70°C), were two times to one order of magnitude lower than the rates determined in deionized water. The cement water has a beneficial effect on glass dissolution rates which were dependent on pH, Si, and Ca concentrations.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20500","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Effects of nanoindentation tip radius on the first dislocation pop-in behavior in 4H SiC single crystal","authors":"J. Y. Wang,&nbsp;B. S. Li,&nbsp;M. M. C. Chou,&nbsp;J. C. Huang","doi":"10.1111/jace.20505","DOIUrl":"https://doi.org/10.1111/jace.20505","url":null,"abstract":"<p>The nano-scaled defect generations and mechanics for the hexagonal 4H SiC semiconducting single crystals are examined systematically by using nanoindentation tests on the {0001} basal plane. The dislocation defects induced by outside accidental applied load or internal residual stress by thermal cycling during fabrication or prolonged usage would impose a significant influence on the semiconductor performance. To more closely examine the indent tip stress concentration effects, we adopted three tips with different tip radii of curvatures <i>R</i>, the blunt, medium, and sharp tips with <i>R</i>∼150, 50, and 20 nm. The stress for the first dislocation pop-in was measured to be 16.1, 14.8, and 13.2 GPa, demonstrating the stress concentration effect beneath the indent tip. With a sharper tip, the stress for the first dislocation pop-in would be lower. The first pop-in displacement under the blunt or sharp indent tip was measured to be about 10 or 1 nm, likely a result of the threading screw dislocation along the vertical [0001] sliding downward by about 10 or 1 Burgers vector. The stress for the first activation of moving dislocation in the 4H SiC crystal is close to the final saturated flow stress. There is minimum work hardening.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20505","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Engineering metal–organic frameworks for advanced ceramic composites","authors":"Yuqing Zhang,&nbsp;Jinzhao Shi,&nbsp;Zhangming Fu,&nbsp;Qi Zheng,&nbsp;Lianjun Wang,&nbsp;Wan Jiang","doi":"10.1111/jace.20509","DOIUrl":"https://doi.org/10.1111/jace.20509","url":null,"abstract":"<p>The pursuit of enhanced engineering properties and multifunctionality in ceramic materials has long been a critical research focus, driven by the need to expand their applications across diverse industries. Metal–organic frameworks (MOFs), distinguished by their exceptional structural versatility, including ultrahigh specific surface areas, tunable porosity, and customizable compositions, have recently been enormously explored for improving the mechanical properties and multifunctionality of ceramic materials. This review highlights the advantages and recent advancements in leveraging MOFs architectures to engineer advanced ceramic materials. Specifically, the roles of MOFs as sacrificial templates/precursors for reinforcement phases and high-energy nanoceramic powders as well as functional components to realize multifaceted functionalities were examined. Furthermore, the review showcases cutting-edge applications of MOFs-integrated ceramic composites in emerging domains, such as electromagnetic wave (EMW) absorption, seawater desalination and filtration, and gas adsorption and separation. Finally, the challenges associated with integrating MOFs into ceramics are discussed, along with future research directions. This review aims to bridge the gap between MOFs innovation and ceramic engineering, offering a roadmap for the design and construction of structurally and functionally integrated advanced ceramic composites.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating tricalcium silicate dissolution kinetics in cementitious materials through single-particle analysis","authors":"Ziyu Chen,&nbsp;Yanming Liu,&nbsp;Hao Sui,&nbsp;Felipe Basquiroto de Souza,&nbsp;Kwesi Sagoe-Crentsil,&nbsp;Adrian Neild,&nbsp;Wenhui Duan","doi":"10.1111/jace.20491","DOIUrl":"https://doi.org/10.1111/jace.20491","url":null,"abstract":"<p>The dissolution kinetics of tricalcium silicate (Ca₃SiO₅, or C₃S), the primary component of ordinary Portland cement, are critical to cement hydration, which governs key properties, such as setting, hardening, long-term mechanical performance, and durability. Despite its importance, the lack of dissolution kinetic data for single C₃S particle hinders the development of accurate hydration models and a comprehensive understanding of hydration mechanisms. In this study, we employed a novel lab-on-a-chip technology integrated with confocal laser scanning microscopy to investigate the dissolution behavior of individual C₃S particles and obtain statistical insights under varying degrees of undersaturation and hydrodynamic influence. By examining each particle's dissolution behavior, we observed key phenomena, including the simultaneous occurrence of dissolution and fragmentation, and demonstrated that dissolution rates are independent of particle size. Furthermore, we found that single-particle dissolution evolves over time, closely tied to changes in surface defects under different undersaturation levels. Our findings provide a new statistical and mechanistic understanding of C₃S dissolution at the particle scale, offering critical data to refine cement hydration models. This work sheds light on the role of particle-level factors such as fragmentation, size, and surface defects in dissolution and hydration processes, enabling the design of more effective additives to optimize cement performance.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20491","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143896990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Rapid immobilization of cesium in radioactive molten salt waste via supercritical water hydrothermal synthesis","authors":"Maobiao Ran,&nbsp;Xiaoliang Gou,&nbsp;Shunzhang Chen,&nbsp;Xiaoyan Shu,&nbsp;Yi Liu,&nbsp;Shengdong Zhang,&nbsp;Xirui Lu","doi":"10.1111/jace.20511","DOIUrl":"https://doi.org/10.1111/jace.20511","url":null,"abstract":"<p>To swiftly address Cs presence in radioactive molten salt waste, we utilized nonradioactive CsCl to simulate ¹³⁷CsCl. Through supercritical water hydrothermal synthesis with metakaolin, we converted it to pollucite and sodalite within 10 min. With Cs/Al and Si/Al mole ratios set at 0.4 and 2.0, respectively, the primary phase in the solidified form was predominantly pollucite, with CsCl solubility reaching 25.52 wt.%. All elements were uniformly distributed within the solidified form. Additionally, the supercritical water hydrothermal synthesis not only aided CsCl immobilization but also improved the chemical stability of the solidified form. The normalized leaching rate of Cs after 28 days is less than 4.03 × 10⁻⁶ g m⁻² day⁻¹, which is much lower than the existing solidification substrate. This investigation presents a fresh approach to the rapid disposal of radioactive molten salt waste.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sintering aid effect of La2Zr1.4Ta0.6O7/Li6.4La3Zr1.4Ta0.6O12 nanocomposite in garnet-type solid-state electrolyte","authors":"Teruaki Fuchigami,&nbsp;Hayato Yamamoto,&nbsp;Tanibata Naoto,&nbsp;Sawao Honda,&nbsp;Masanobu Nakayama,&nbsp;Ken-ichi Kakimoto","doi":"10.1111/jace.20484","DOIUrl":"https://doi.org/10.1111/jace.20484","url":null,"abstract":"<p>Garnet-type lithium lanthanum zirconium oxide is a promising solid electrolyte for lithium–oxygen batteries owing to its high ionic conductivity and stability against Li metal anodes. The development of novel sintering aids is crucial for achieving densification, grain growth, and the formation of Li conducting and mechanically strong grain interfaces, enabling ionic conductivity &gt;10⁻³ S/cm and long-term stability. In this study, 120 nm composite nanoparticles of La₂Zr_1.4Ta_0.6O₇/Li_6.4La₃Zr_1.4Ta_0.6O₁₂ were synthesized via planetary ball milling of Li_6.4La₃Zr_1.4Ta_0.6O₁₂ (LLZTO) microparticles followed by annealing under Ar atmosphere at 900°C. The presence of the La₂Zr_1.4Ta_0.6O₇ layer and size effect in the composite nanoparticles facilitated the sintering of cubic LLZTO microparticles at 1160°C, resulting in improvement of ionic conductivity (3.9 × 10⁻⁴ S/cm) and Vickers hardness (6.3 GPa) without significant particle growth. The mixing ratio of the composite nanoparticles was optimized at 20 wt%. Simulation of the nanoparticle arrangement on the microparticles with various mixing ratios revealed that adding 10‒20 wt% nanoparticles is essential to cover microparticles with a single layer, suppressing highly resistive grain boundary formation.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20484","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Microwave dielectric properties of temperature-stable (Na0.5Bi0.5)MoO4–SrMoO4 ceramics sintered at ultra-low temperature","authors":"Ahmed Redwan Hazaa Alzakree,&nbsp;Chang-Hao Wang,&nbsp;Muhammad Shehbaz,&nbsp;Wei Wang,&nbsp;Moustafa Adel Darwish,&nbsp;Tao Zhou,&nbsp;Di-Ming Xu,&nbsp;Chao Du,&nbsp;Di Zhou","doi":"10.1111/jace.20504","DOIUrl":"https://doi.org/10.1111/jace.20504","url":null,"abstract":"<p>Ever-growing wireless communication industry demands low loss dielectric ceramics with exceptional microwave dielectric properties and ultra-low sintering temperatures. In this work, a solid solution (1 − <i>x</i>)Na_0.5Bi_0.5MoO₄–<i>x</i>SrMoO₄ referred as (1 − <i>x</i>)NBM–<i>x</i>SM (<i>x</i> = 0.4–0.9) was prepared through replacing (NaBi)²⁺ by Sr²⁺. X-ray diffraction analysis (XRD) revealed a solid solution ceramics characterized by a tetragonal scheelite structure. Scanning electron microscopy (SEM) and relative density further confirmed the formation of low porosity and high density scheelite solid solution ceramics. Optimum microwave dielectric performance with a relative permittivity of 15.48, <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>Q</mi>\u0000 <mo>×</mo>\u0000 <mi>f</mi>\u0000 </mrow>\u0000 <annotation>$Q times f$</annotation>\u0000 </semantics></math> value of 18 763 GHz and a near-zero temperature coefficient of resonant frequency (<span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>τ</mi>\u0000 <mi>f</mi>\u0000 </msub>\u0000 <annotation>${tau _f}$</annotation>\u0000 </semantics></math> = +2.7 ppm/°C) was achieved at <i>x</i> = 0.7 composition with ultra-low sintering temperature of 660°C. In order to validate its microwave device application, a prototype dielectric resonator antenna (DRA) was fabricated using the 0.3NBM–0.7SM ceramic. DRA showcased excellent radiation performance, with impedance bandwidth of 200 MHz <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mo>(</mo>\u0000 <mo>|</mo>\u0000 <msub>\u0000 <mi>S</mi>\u0000 <mn>11</mn>\u0000 </msub>\u0000 <mo>|</mo>\u0000 <mo>&lt;</mo>\u0000 <mo>−</mo>\u0000 <mn>10</mn>\u0000 <mspace></mspace>\u0000 <mspace></mspace>\u0000 <mi>dB</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 <annotation>$(|{S_{11}}| &lt; - 10,,{mathrm{dB}})$</annotation>\u0000 </semantics></math> at a working frequency of 6.83 GHz and realized gain of 5.66 dBi. The co-firing investigations demonstrate Ag powder exhibits excellent chemical compatibility with the (1 − <i>x</i>)NBM–<i>x</i>SM ceramics, confirming a promising potential of the (1 − <i>x</i>)NBM–<i>x</i>SM (<i>x</i> = 0.4–0.9) solid solution ceramics for ultra-low temperature co-fired ceramics-based microwave application.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancement effect of gallium modified CuMgAl spinel on the production of high-purity H2 by methanol steam reforming","authors":"Yuan Wei,&nbsp;Qiuwan Shen,&nbsp;Zhaoyang Zhang,&nbsp;Gaokui Chen,&nbsp;Xin Zhang,&nbsp;Shian Li","doi":"10.1111/jace.20510","DOIUrl":"https://doi.org/10.1111/jace.20510","url":null,"abstract":"<p>In the hydrogen production technology from methanol steam reforming (MSR) as a hydrogen source for proton exchange membrane fuel cells (PEMFCs), the toxic effect of CO in the feed gas on the fuel cell is an important issue. In this study, Ga was innovatively introduced into Cu_0.75Mg_0.25Al₂O₄ spinel to modify the hydrogen purity and low CO selectivity of the hydrogen source for hydrogen production. First, the different Ga doping content in B site was synthesized, and the properties of the catalysts were characterized by X-ray powder diffractometer (XRD), scanning electron, microscope (SEM), energy dispersive spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and brunner−emmet−teller (BET) techniques, as well as the MSR catalytic performance, was deeply explored. The SEM results indicate that the surface of Cu_0.75Mg_0.25Ga_0.2Al_1.8O₄ has a unique coagulation and stacking structure. BET analysis shows that it has a larger specific surface area. XPS results show the presence of oxygen vacancies. The reduction of CO production is attributed to the existence of oxygen vacancy, which improves the adsorption capacity of reactive oxygen species and promotes the migration of lattice oxygen. By optimizing of reaction conditions, including temperature, ratio of water and methanol (W/M), and liquid hourly space velocity on the catalytic performance, it was found that Cu_0.75Mg_0.25Ga_0.2Al_1.8O₄ has the best performance, with a methanol conversion rate as high as 100% and CO selectivity is 0. Furthermore, 50-h stability test results indicate that Cu_0.75Mg_0.25Ga_0.2Al_1.8O₄ has good stability, and the CO selectivity was almost 0. This study states that the doping of Ga modifies the catalytic performance of CuMgAl spinel; therefore, the Cu_0.75Mg_0.25Ga_0.2Al_1.8O₄ synthesized in this article is a promising MSR catalyst that can provide a stable high concentration hydrogen source for PEMFC.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Applicability of van der Waals density functionals in the calculation of materials properties applied to ferroelectrics","authors":"Yenny Cardona-Quintero,&nbsp;Richard Pérez-Moyet","doi":"10.1111/jace.20467","DOIUrl":"https://doi.org/10.1111/jace.20467","url":null,"abstract":"<p>The applicability of van der Waals density functionals in the calculation of materials properties of normal and relaxor ferroelectric materials is explored using density functional theory (DFT). The accuracy in the calculation of structural, mechanical, and electronic properties of BaTiO₃ (BT), PbTiO₃ (PT), and Pb(Mg_1/3Nb_2/3)O₃-PbTiO₃ (PMN-PT) are investigated using different DFT exchange-correlation (XC) functionals including various forms of the van der Waals density functionals such as vdW-DF-C09, vdW-DF-cx, and vdW-DF-ob86, as well as the LDA, PBE, and PBEsol functionals for comparison. In general, the results obtained indicate that the van der Waals density functionals vdW-DF-C09 and vdW-DF-cx provide an overall better description when considering the full spectrum of the structural, mechanical, and electronic properties of BT, PT, and PMN-PT in their different crystal phases. The improved performance in materials properties was rationalized by the behavior of the enhancement factor in the small regime of the reduced gradient observed with the van der Waals density functionals. Additionally, the applicability of the vdW-DF-C09 functional in the calculation of the structural and electronic properties of BT under different types of strain is described, indicating a clear structure-property correspondence between the displacement of the Ti atom and the change in the magnitude of polarization.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}