Acta Materialia最新文献

{"title":"Unique temperature-dependence of polarization switching paths in ferroelectric BaTiO3: A molecular dynamics simulation study","authors":"Hikaru Azuma ,&nbsp;Tomohiro Ogawa ,&nbsp;Shuji Ogata ,&nbsp;Ryo Kobayashi ,&nbsp;Masayuki Uranagase ,&nbsp;Takahiro Tsuzuki ,&nbsp;Frank Wendler","doi":"10.1016/j.actamat.2025.121216","DOIUrl":"10.1016/j.actamat.2025.121216","url":null,"abstract":"<div><div>Polarization switching in ferroelectrics under an external electric field is crucial for their application in memory devices and actuators. Experimental research has identified two distinct polarization switching processes in tetragonal BaTiO₃ (BT) when applying an external electric field in the direction opposite to the polarization: (i) direct inversion of polarization and (ii) two-step inversion composed of two-times 90° rotation of polarization. In this study, we performed molecular dynamics simulations using accurate shell-model interatomic potential to unravel the mechanisms distinguishing these two processes. We established updated shell-model parameters by fitting them to various physical properties, including phonon dispersions obtained from density-functional theory utilizing an appropriate combination of meta-generalized gradient approximation exchange-correlation functional and dispersion force correction. When applying an external electric field in the <span><math><mrow><mo>−</mo><mi>c</mi></mrow></math></span>-direction to a tetragonal BT crystal polarized along <span><math><mi>c</mi></math></span>-direction, the polarization switches through two-times 90° rotation at low temperatures and through formation of a polarization-inverted nucleus at high temperatures. The coercive field <span><math><msubsup><mi>E</mi><mrow><mi>c</mi></mrow><mo>∥</mo></msubsup></math></span> along <span><math><mrow><mo>−</mo><mi>c</mi></mrow></math></span>-direction increases with temperature at low temperatures, while decreases at high temperatures. In contrast, when the external electric field is applied along <span><math><mi>b</mi></math></span>-direction, the coercive field <span><math><msubsup><mi>E</mi><mrow><mi>c</mi></mrow><mi>⊥</mi></msubsup></math></span> is smaller than <span><math><msubsup><mi>E</mi><mrow><mi>c</mi></mrow><mo>∥</mo></msubsup></math></span> and increases monotonically with temperature. The polarization rotated in <span><math><mi>b</mi></math></span>-direction without nucleation along with deformation through orthorhombic structure. Unique temperature dependencies of <span><math><msubsup><mi>E</mi><mrow><mi>c</mi></mrow><mo>∥</mo></msubsup></math></span> and <span><math><msubsup><mi>E</mi><mrow><mi>c</mi></mrow><mi>⊥</mi></msubsup></math></span> are attributed to the pronounced fluctuations in local polarizations perpendicular to the system polarization and the proximity of temperature to the orthorhombic-tetragonal transition point. Present findings offer essential information in designing BT-based ferroelectrics with doping.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121216"},"PeriodicalIF":8.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144219371","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}

{"title":"A crystal plasticity-based reversible phase transformation model for Ti49Zr20Hf15Al10Nb6 high-entropy alloy","authors":"Chuhao Liu, Xiaochuan Sun, Xiaodan Zhang, Shengyi Zhong, Yubin Wu, Peter K Liaw, Huamiao Wang, Zhihong Jia, Yinghong Peng","doi":"10.1016/j.actamat.2025.121193","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.121193","url":null,"abstract":"The high-entropy alloys (HEAs) primarily composed of elements such as Ti, Zr, Hf, and Nb generally exhibit a B2-type crystal structure, contributing to their enhanced strength. However, the limited ability of the B2 lattice structure to accommodate plastic deformation leads to poor plasticity in this type of alloys. The deformation-induced martensitic transformation (DIMT) occurring in the B2 lattice can effectively alleviate the poor plasticity associated with these alloys. Our work focuses on the previously reported Ti49Zr20Hf15Al10Nb6 high-entropy alloy with DIMT mechanism, employing an improved elastic visco-plastic self-consistent (EVPSC) model to predict and analyze the macro- and micro-mechanical responses during uniaxial tension and cyclic loading that includes loading, unloading, and reloading. The model results elucidate the stress-strain behavior and volume fraction evolution of the <em>β</em> parent phase and <span><span style=\"\"></span><span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msup is=\"true\"&gt;&lt;mi is=\"true\"&gt;&amp;#x3B1;&lt;/mi&gt;&lt;mrow is=\"true\"&gt;&lt;mo is=\"true\"&gt;&amp;#x2033;&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"><svg aria-hidden=\"true\" focusable=\"false\" height=\"2.202ex\" role=\"img\" style=\"vertical-align: -0.235ex;\" viewbox=\"0 -846.5 1130.1 947.9\" width=\"2.625ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"><g is=\"true\"><g is=\"true\"><use xlink:href=\"#MJMATHI-3B1\"></use></g><g is=\"true\" transform=\"translate(640,362)\"><g is=\"true\"><use transform=\"scale(0.707)\" xlink:href=\"#MJMAIN-2032\"></use><use transform=\"scale(0.707)\" x=\"275\" xlink:href=\"#MJMAIN-2032\" y=\"0\"></use></g></g></g></g></svg><span role=\"presentation\"><math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msup is=\"true\"><mi is=\"true\">α</mi><mrow is=\"true\"><mo is=\"true\">″</mo></mrow></msup></math></span></span><script type=\"math/mml\"><math><msup is=\"true\"><mi is=\"true\">α</mi><mrow is=\"true\"><mo is=\"true\">″</mo></mrow></msup></math></script></span> martensite phase during tension and cyclic loading, while quantitatively assessing the contributions of transformation and dislocation mechanisms to plastic deformation. Additionally, it explores the influence of back stress—a topic that is rarely addressed—on the reverse process of martensitic transformation and recoverable strain in this high-entropy alloy at the microstructural level. This model serves as a theoretical analysis tool for HEAs that incorporate reversible phase transformation (RPT) mechanism, facilitating the understanding of the evolutionary processes governing mechanical behavior at the microstructural level and thereby guiding the enhancement of toughness in B2 lattice HEAs.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"247 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144219375","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}

{"title":"Phonon state modulated by interfacial binding at carbon/copper interface","authors":"Boan Zhong, Jiamiao Ni, Qi Zhang, Haoyu Huang, Yufei Liu, Jian Song, Yue Liu, Tongxiang Fan","doi":"10.1016/j.actamat.2025.121211","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.121211","url":null,"abstract":"Enhancing interfacial binding and vibrational matching has been demonstrated to improve the thermal boundary conductance (TBC) at metal/non-metal interfaces. However, these two factors are inherently interrelated, making it challenging to isolate their individual contributions to TBC. In this study, we aim to disentangle this correlation at classical immiscible carbon/copper (Cu) interfaces, with consideration of both interstitial doping (hydrogenated graphene) and substitutional doping (boron nitride). Density functional theory (DFT) calculations revealed a 32% decrease in vibrational matching at the H-Gr/Cu interface and a 73% increase at the BN/Cu interface. Time-domain thermoreflectance (TDTR) measurements confirmed the changes in vibrational matching follow the trends in TBC, whereas binding energy exhibits an inverse trend. Further phonon density of state (ph-DOS) analysis indicated that the reduced vibrational matching at the H-Gr/Cu interface originates from the suppression of out-of-plane vibrations, caused by the formation of strong interfacial bonds. This finding is further verified by non-equilibrium molecular dynamics (NEMD) simulations. Overall, this study reveals that the adverse impact of strong interfacial binding on low-frequency phonon modes, facilitating a more profound understanding of the phonon behavior and heat transfer mechanisms at metal/2D-material interfaces.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"5 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144219254","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}

{"title":"Emergent ferroic orders in SmMnO3:NiO nanocomposites","authors":"Fang Liu ,&nbsp;Jia-Qi Liu ,&nbsp;Yun-Long Tang ,&nbsp;Mei-Xiong Zhu ,&nbsp;Yu-Jia Wang ,&nbsp;Jing-Hui Wang ,&nbsp;Su-Zhen Liu ,&nbsp;Yin-Lian Zhu ,&nbsp;Xiu-Liang Ma","doi":"10.1016/j.actamat.2025.121214","DOIUrl":"10.1016/j.actamat.2025.121214","url":null,"abstract":"<div><div>Exploiting self-assembled nanocomposites allows the emergence of new ground states and multifunctionalities within a heterosystem. Particularly, in the form of vertically aligned nanocomposites, densely distributed vertical heterointerfaces enable three-dimensional engineering control, which is efficient and flexible. These three-dimensional nanocomposites provide a vast platform for tuning magnetic and electronic properties in functional perovskite oxides, such as rare earth manganates. Here, we explored a vertically aligned system composed of orthorhombic SmMnO₃ as the matrix and stiff NiO as the embedded phase, both are antiferromagnetic. The atomic structure and unique structural distortion were determined using aberration-corrected transmission electron microscopy. By using piezoelectric force microscopy, the well-defined piezoresponse with 180° phase switching was observed, and macroscopic ferroelectric tests were further performed to demonstrate a polarization of 0.017 μC/cm² at room temperature. Furthermore, clear ferromagnetism signal with a Curie temperature of about 120 K was revealed via well-defined hysteresis loops and temperature-dependent magnetization curves, suggesting the effectiveness of integrating antiferromagnetic building blocks to induce magnetic interaction. The present work provides a feasible pathway to engineer potential multiferroic by combining lattice rotation and vertical-interface-mediated magnetic coupling approach.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"295 ","pages":"Article 121214"},"PeriodicalIF":8.3,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211301","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}

{"title":"Eutectic growth kinetics and microscopic mechanical property of refractory Zr57V43 alloy under space and ground conditions","authors":"Haipeng Wang,&nbsp;Haozhe Li,&nbsp;Chenhui Zheng,&nbsp;Liang Hu,&nbsp;Bingbo Wei","doi":"10.1016/j.actamat.2025.121213","DOIUrl":"10.1016/j.actamat.2025.121213","url":null,"abstract":"<div><div>The eutectic growth kinetics and solidified microstructures of liquid Zr₅₇V₄₃ refractory alloy were explored aboard the China Space Station (CSS), where long-term microgravity state and confined fluid flow were ensured synchronously. The thermophysical properties were determined at both metastable undercooled liquid and high temperature solid states, which were hard to measure accurately on the ground. The solidified microstructures exhibited eutectic cells with a novel ripple-like characteristic under the effects of 10^–⁵ <em>g</em>₀ microgravity and 73 K undercooling. The eutectic growth velocity attained 4.59 mm·s^–¹ in this case. The ripple-like pattern was formed by the (Zr) and V₂Zr phases developing alternatively from the surface towards the droplet center, resulting from suppressed convection around the nucleation sites. Anomalous eutectic was distributed inside the eutectic cells and the lamellar eutectic outside due to the eutectic growth kinetics change. The anomalous eutectic and finer lamellar eutectic respectively lead to an 11.7 % and 13.2 % increase in micro-indentation hardness of the Zr₅₇V₄₃ alloy compared with the levitationally solidified alloy at a similar undercooling on the ground. The research findings contribute to further understanding of novel microstructure formation and the performance change of eutectic alloys solidified in outer space.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"295 ","pages":"Article 121213"},"PeriodicalIF":8.3,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211302","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}

{"title":"Enhanced hydrogen embrittlement resistance of FeCoNiCrMn multi-principal element alloys via local chemical ordering and grain boundary segregation","authors":"Xiao-Ye Zhou ,&nbsp;Hong-Hui Wu ,&nbsp;Meisa Zhou ,&nbsp;Lifei Wang ,&nbsp;Turab Lookman ,&nbsp;Xinping Mao","doi":"10.1016/j.actamat.2025.121209","DOIUrl":"10.1016/j.actamat.2025.121209","url":null,"abstract":"<div><div>Hydrogen embrittlement (HE), a persistent challenge for high-strength metallic materials, imposes severe limitations on their applications in hydrogen containing environments. Recent studies have revealed that FeCoNiCrMn multi-principal element alloys (MPEAs) exhibit exceptional HE resistance, offering transformative potential for next-generation structural materials. However, the atomic-scale mechanisms governing hydrogen-defect interactions in compositionally complex alloys remain elusive due to experimental limitations in tracking H atoms. To bridge this critical gap, we developed a deep-learning interatomic potential specifically tailored for FeCoNiCrMn-H systems, which enables large-scale molecular dynamics simulations that simultaneously resolve hydrogen migration, chemical ordering, and defect evolution at atomic resolution. The simulation results reveal a multi-mechanistic synergy driven by complex interactions between deformation twinning, local chemical ordered (LCO) structures, dislocations, and grain boundaries (GBs). Specifically, it is shown that H atoms can reduce stacking fault energy and thus promote deformation twinning. Meanwhile, LCO structures dynamically trap H atoms, forming LCO<img>H complexes which exhibit a stronger dislocation pinning effect than the LCO structures alone. Moreover, Cr enrichment and Fe depletion at the GBs are found to increase GB fracture energy and reduce HE sensitivity. Collectively, these mechanisms contribute to the enhanced HE resistance of FeCoNiCrMn alloys. Our findings provide insights into the fundamental mechanisms underlying the exceptional HE resistance of FeCoNiCrMn alloys, and theoretical frameworks for designing MPEAs with superior mechanical properties to extend service life.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121209"},"PeriodicalIF":8.3,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211309","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}

{"title":"Synergistic design of interfacial conditions and textured Pt electrodes for enhanced ferroelectricity in ZrO2 ultrathin films","authors":"Shu-Chih Chang ,&nbsp;Hsiang-Chih Chan ,&nbsp;Hsin-Yu Hsieh,&nbsp;Chin-Lung Kuo,&nbsp;Miin-Jang Chen,&nbsp;Jay Shieh","doi":"10.1016/j.actamat.2025.121215","DOIUrl":"10.1016/j.actamat.2025.121215","url":null,"abstract":"<div><div>The synergistic effects of Pt electrode crystallographic orientation and a 1-nm HfO₂ interfacial layer on the ferroelectric behavior of 13-nm ZrO₂ ultrathin films were investigated. The introduction of the HfO₂ interfacial layer between the ZrO₂ ultrathin film and textured Pt electrode significantly influenced phase stabilization by easing compressive stress and favoring the ferroelectric <em>Pca</em>2₁ orthorhombic (O) phase over the <em>P</em>4₂/<em>nmc</em> tetragonal (T) while still effectively suppressing the <em>P</em>2₁/<em>c</em> monoclinic (M) phases. Quantitative analysis revealed that the O-phase, with a fully-relaxed unit cell volume of ∼134.9 ų, was energetically favored under moderate compression down to 128.4 ų, in contrast to the T-phase, which stabilized at smaller volumes (&lt;128.4 ų). The enhanced ferroelectricity and dielectric performance of the ZrO₂ ultrathin film on the (200)-textured Pt electrode (compared to the (111)-textured Pt electrode) were attributed to the synergy of the HfO₂ interfacial layer and (200)-textured Pt, which provided controlled confinement and promoted a higher concentration of oxygen vacancies (V_O), confirmed by elemental depth profiling from angle-resolved X-ray photoelectron spectroscopy and first-principles calculations. Theoretical insights revealed that V_O​, particularly at fourfold-coordinated oxygen sites, stabilizes the ferroelectric O-phase. This study leveraged interfacial design and crystallographic orientation of Pt electrodes to optimize ferroelectricity in ZrO₂ ultrathin films, advancing applications in nanoelectronics and semiconductor devices.l</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121215"},"PeriodicalIF":8.3,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144219374","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}

{"title":"An experimentally informed grain boundary model in 2–D: Addressing triple junctions, mobility and invariance of misorientation","authors":"S. Syed Ansari, Amit Acharya, Rajat Arora, Alankar Alankar","doi":"10.1016/j.actamat.2025.121163","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.121163","url":null,"abstract":"A novel 2-D continuum model for grain boundaries is presented, incorporating experimentally obtained data on grain boundary energy variation with misorientation. The model is employed to simulate the idealized evolution of grain boundaries within a 2-D grain array, following the methodology outlined in a previous study by us (Syed et al., 0000) . The approach of the model involves representing misorientation in a continuum scale through spatial gradients of orientation, considered a fundamental field. Based on experimental findings, the dependence of grain boundary energy density on the orientation gradient is found to be generically non-convex. The model employs gradient descent dynamics for the energy to simulate idealized microstructure evolution, necessitating the energy density to be regularized with a higher-order term to ensure the model’s well-posedness. From a mathematical perspective, the formulated energy functional fits the Aviles-Giga (AG)/Cross-Newell (CN) category, albeit with non-uniform well depths, leading to unique structural characteristics in solutions linked to grain boundaries in equilibria. The presented results showcase microstructure evolution, and grain boundary equilibria, illustrating reorientation of grains in two dimensional space. Idealized features such as equilibrium high–angle grain boundaries (HAGBs), curvature-driven grain boundary motion, grain rotation, grain growth, and triple junctions that satisfy the Herring condition in our 2-D simulations are also demonstrated.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"135 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144219255","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}

{"title":"Potential-modulated Electrocatalytic platform for sustainable recovery of critical metals and synergistic mineralization of Perfluorinated contaminants: Unraveling atomic-level interface dynamics in multi-ion systems","authors":"Yuanchuan Ren ,&nbsp;Fenghui Wu ,&nbsp;Dandan Chen ,&nbsp;Xuejun Zhu ,&nbsp;Qiang Niu ,&nbsp;Jiaqi Yang ,&nbsp;Min Li ,&nbsp;Yan Hu ,&nbsp;Xiaojuan Su ,&nbsp;Nanqi Ren","doi":"10.1016/j.actamat.2025.121210","DOIUrl":"10.1016/j.actamat.2025.121210","url":null,"abstract":"<div><div>This study used bamboo charcoal etched with humic acid and carbonized at high temperatures from bamboo as a particle electrode to construct a DC<img>HA@BC system for treating wastewater containing Mn²⁺, Cd²⁺, Ni²⁺, Cu²⁺ and PFOA. The study found that within 45 min, the removal rates of Mn²⁺, Cd²⁺, Ni²⁺, Cu²⁺ and PFOA reached their maximum, which were 95.23 %, 90.07 %, 84.17 %, 80.47 % and 91.06 %, respectively. At this time, the energy consumption was only 15.71 kWh/kg Mn²⁺. Characterization analysis shows that HA@BC electrode enhances the electric field, promotes mass transfer of PFOA, reduces nucleation overpotential, accelerates the electrodeposition kinetics of cations, thereby accelerating the reduction of cations. The presence of electrochemistry accelerates the shortening of the C chain and the release of <em>F</em>⁻ in PFOA by promoting the activation of PMS, thereby achieving mineralization of PFOA. The results of EPR and quenching experiments indicate that HO^· and SO^·₄⁻ play a crucial role in the degradation process of PFOA. After 8 cycles, the maximum removal rates of cations and PFOA by the DC<img>HA@BC system only decreased by 1.33–3.376 %. This indicates that the DC<img>HA@BC system has good stability. This study innovatively combines micro battery design and electrochemical technology, significantly improving the recovery of heavy metals and the efficient degradation of perfluorooctanoic acid, providing valuable insights for the treatment of high concentration industrial wastewater.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121210"},"PeriodicalIF":8.3,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211304","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}

{"title":"The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO3","authors":"Meng-Jun Zhou ,&nbsp;Peng Zhang ,&nbsp;Bo Wang ,&nbsp;Di Yi ,&nbsp;Ce-Wen Nan","doi":"10.1016/j.actamat.2025.121207","DOIUrl":"10.1016/j.actamat.2025.121207","url":null,"abstract":"<div><div>Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO₃ thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. This work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121207"},"PeriodicalIF":8.3,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144239830","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}