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Revisiting the Theory of Crystal Polarization:The Downside of Employing the Periodic Boundary Conditions 认领 引用
1
作者 Qiu-Shi Huang Su-Huai Wei 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第2期131-135,共5页
Periodic boundary condition(PBC)is a standard approximation for calculating crystalline materials properties.However,a PBC crystal is not the same as the real macroscopic crystal;therefore,if applied indiscriminately,... Periodic boundary condition(PBC)is a standard approximation for calculating crystalline materials properties.However,a PBC crystal is not the same as the real macroscopic crystal;therefore,if applied indiscriminately,it can lead to erroneous conclusions.For example,unlike other extensive observables such as total energy,the polarization of a macroscopic crystal cannot always be described by a PBC model,because polarization is inherently nonlocal and strongly dependent on surface terminations,irrespective of crystal size.Moreover,the symmetry of the macroscopic crystal can be altered when the PBC is applied to a macroscopic crystal.We demonstrate in this paper that the polarization of a macroscopic crystal receives contributions from both the repeating bulk units and the crystal surfaces,which must be treated on an equal footing.When the combined system of the bulk and its surfaces is taken into account,materials traditionally classified as nonpolar can,in fact,admit polar symmetry,thus explaining why experimentalists have observed polarization in some nominally"nonpolar"systems.Our study,thus,clarifies that polarization can only exist in polar group systems and that apparent violations of the Neumann's principle reported in some recent works originate from misinterpreting bulk PBC crystal as intrinsic macroscopic crystal,ignoring the contribution from the surfaces.We demonstrate that when the full bulk-plus-surface system is considered,the crystal polarization and symmetry are fully consistent with Neumann's principle. 展开更多
关键词 crystal polarization macroscopic crystal periodic boundary condition pbc periodic boundary conditions total energythe calculating crystalline materials propertieshowevera surface contributions macroscopic crystalthereforeif
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Rational design of planar lamellar energetic crystals via intermolecular interaction engineering: Synergistic mechanisms for balancing energy and safety 认领 引用
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作者 Rupeng Bu 《Defence Technology（防务技术）》 SCIE EI CAS CSCD 2026年第3期280-299,共20页
Energetic materials face critical challenges in balancing energy density and safety,driving the development of low-sensitivity high-energy materials.Though vital for modern defense and civilian applications,low-sensit... Energetic materials face critical challenges in balancing energy density and safety,driving the development of low-sensitivity high-energy materials.Though vital for modern defense and civilian applications,low-sensitivity high-energy materials remain scarce,with 1,3,5-trinitro-2,4,6-triaminobenzene as the only deployed example.Planar lamellar energetic crystals,which utilize weak interlamellarπ-πstacking for mechanical energy dissipation,have shown significant promise.However,their rational design is constrained by insufficient understanding of intermolecular interaction synergy.This review synthesizes the structural features of planar lamellar energetic crystals,emphasizing three core elements:the single-atomic-thickness planar stacking architecture,the"strong intralamellar and weak interlamellar interaction"paradigm(key to balancing energy density and safety for low-sensitivity high-energy materials,LSHEMs),and the role of molecular planarity in reducing shear slip barriers.It categorizes design strategies into two frameworks:H–bonding dominated(single-component:cross-shaped assembly,strong H–bonding in high symmetric molecules;multi-component methods:tenon-and-mortise,acceptor-donor separation)and other intermolecular interactions(e.g.,π-πstacking-drivenπ-π2max model,π-hole recognition).Case studies in single/multi-component crystals confirm that these strategies tune interaction synergy to achieve target packing motifs.The review highlights that interaction engineering is pivotal for PLEC design,offering a targeted theoretical framework for rational development of LSHEMs(to address the scarcity of practical LSHEMs)and guiding future crystal engineering for energy-safety balanced systems. 展开更多
关键词 Planar lamellar energetic crystals Intermolecular interactions Crystal packing Energy-safety balance Crystal engineering
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Machine Learning Prediction of Crystal Structure Stability toward the Design of High-Entropy Oxides 认领 引用
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作者 Qiancheng Zhou Chunchun Wang +4 位作者 Liyuan Wang Zhouzhou Wang Ming Qiu Mingdong Dong Ying Yu 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第5期314-347,共34页
Energy above the convex hull(Ehull)is a key thermodynamic criterion for assessing phase stability.However,the enormous computational cost required for phase diagram construction hinders the prediction of Ehull,undersc... Energy above the convex hull(Ehull)is a key thermodynamic criterion for assessing phase stability.However,the enormous computational cost required for phase diagram construction hinders the prediction of Ehull,underscoring the need for data-driven approaches.Here,a hybrid framework integrating an autoencoder with a random forest classifier was proposed to effectively categorize crystal structures into stable,metastable,and unstable regimes according to Ehull thresholds,achieving an overall accuracy above 84%.More importantly,physically interpretable latent features associated with density,symmetry,and lattice were identified for stability prediction.Application to high-entropy oxides(HEOs)further demonstrates the effectiveness of the framework,revealing that structures with high configurational entropies and low cation radius mismatch are overwhelmingly classified as stable or metastable.Beyond confirming the dominant role of density and lattice features in stability prediction,SHAP analysis further suggests that larger disparities in atomic thermal conductivities and the regulation of the magnetic moment by limited magnetic atoms play a critical role in governing the stability of HEO structures.The interpretable and effective AE-RF algorithm developed in this work holds great potential for accelerating the discovery of novel HEOs and multicomponent materials. 展开更多
关键词 high entropy oxides random forest classifier crystal structure stability convex hull hybrid framework machine learning crystal structures phase diagram construction
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Crystallography of fracture planes in magnesium 认领 引用
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作者 Nicholas Pitkin Marko Knezevic 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第4期169-192,共24页
This paper describes the main results of an experimental investigation into habitual failure planes in pure Mg.The investigation involved testing a set of pure Mg single crystal specimens in tension and compression as... This paper describes the main results of an experimental investigation into habitual failure planes in pure Mg.The investigation involved testing a set of pure Mg single crystal specimens in tension and compression as well as a set of pure Mg oligocrystal and pure Mg polycrystalline specimens in tension.The microstructural characterization was performed via electron backscatter diffraction,while fracture surfaces were observed with confocal laser-scanning microscopy and X-ray micro–computed tomography.Several failure planes observed in prior literature were confirmed in the present investigation.Nevertheless,another plane was frequently observed as a cleavage plane,which is neither a slip plane nor a twin plane in Mg.Furthermore,the minimum necessary surface energy for rupture was calculated for all possible planes and underlying atomic bond densities based on interatomic potential data for pure Mg.Evaluating the relationships between planar bond density and habitual fracture planes revealed that the cleavage planes strongly favor the orientations that are predicted to necessitate the lowest surface energy.These relationships as well as the new observations are presented and discussed. 展开更多
关键词 Fracture planes Single crystals Oligocrystals Polycrystals Magnesium
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Multiscale modeling of grain boundary-mediated plastic strain recovery in nanocrystalline metals 认领 引用
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作者 Ben Fang Tao Fang +4 位作者 Xiaoqiang Wang Zhongliang Yu Wenqing Zhu Chaonan Cong Xiaoding Wei 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2026年第4期639-648,共10页
We propose a new mechanistic framework to unveil the fundamental mechanisms governing multi-cycle plastic strain recovery in nanocrystalline metals.The model uniquely integrates crystal plasticity in nanograins with g... We propose a new mechanistic framework to unveil the fundamental mechanisms governing multi-cycle plastic strain recovery in nanocrystalline metals.The model uniquely integrates crystal plasticity in nanograins with grain boundary(GB)chemo-mechanics,explicitly resolving atomic flux driven by chemical potential gradients under evolving stress and free volume distributions.Applied to nanocrystalline copper films,our simulations capture transient(10-7 s-1)and steady-state(10-8 s-1)strain recovery rates spanning hours to days,achieving quantitative agreement with experimental kinetics across six orders of time scale.Three key advances emerge:(1)GB-mediated atomic diffusion dominates recovery(contributing>75%of total strain reversal),while dislocation back-stress in nanograins plays a secondary role;(2)recovery cycles induce microstructural evolution through stress-driven free volume redistribution,generating chaotic GB stress states and localized plasticity accumulation at triple junctions;(3)macroscopic strain recovery masks progressive microplasticity in GB networks,revealing a fatigue precursor mechanism inaccessible to conventional models.This work establishes the first predictive link between atomic-scale GB dynamics and macroscopic time-dependent recovery,providing a transformative tool for designing fatigue-resistant nanocrystalline alloys through GB engineering. 展开更多
关键词 Nanocrystalline metals Plastic strain recovery Grain boundary mechanisms Crystal plasticity Chemical potential gradient
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Effect of Heterogenous Gradient Structure Induced by High Cu Content on Nanocrystallization Process and Magnetic Properties of Fe-Based Nanocrystalline Alloys 认领 引用
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作者 Lei Xie Qiang Li +4 位作者 Jing Zhou Yaqiang Dong Aina He Chuntao Chang Baoan Sun 《Rare Metals》 SCIE EI CAS CSCD 2026年第4期744-755,共12页
The pre-existingα-Fe crystals have important effects on the precipitation and growth of nanocrystals and finally determine the comprehensive soft magnetic properties(SMPs)of the nanocrystalline alloys(NAs).In this wo... The pre-existingα-Fe crystals have important effects on the precipitation and growth of nanocrystals and finally determine the comprehensive soft magnetic properties(SMPs)of the nanocrystalline alloys(NAs).In this work,a high content of Cu elements has been added to Nanomet-type alloys to enhance the gradient heterogeneity in order to well control the nanocrystalline process of amorphous alloys.Crystallization kinetics reveal that α-Fe crystals in the free-side layer exhibit higher nucleation and growth activation energies,leading to a slower crystallization rate than in the wheel-side layer.This inhomogeneous crystallization behavior reduces the uneven distribution of α-Fe crystals in the as-spun high Cu content ribbons.Consequently,the Fe82.5Si3.5B9P2C1Cu1.7 alloy achieves superior SMPs through nanocrystallization,including high Bs(~1.82 T),low Hc(10,000@1 kHz)across wide TA and tA ranges.Compared to low-temperature long-time and lowtemperature short-time heat treatments,high-temperature short-time heat treatment results in better SMPs.This is because it intensifies the competition between the fast nucleation/growth of newα-Fe crystals and the slower growth of pre-existing crystals.These findings deepen the understanding of crystallization processes in gradient inhomogeneous materials and guide the optimization of annealing processes for improved performance in Fe-based NAs. 展开更多
关键词 gradient microstructure magnetic property nanocrystalline alloy non‑uniform crystallization mechanism
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From HgGa2(SeO3)4 to Hg2Ga(SeO3)2F:The first HgI-based selenite birefringent crystal triggered by linear groups and fluoride ions 认领 引用 被引量：2
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作者 Peng-Fei Li Chun-Li Hu +2 位作者 Bo Zhang Jiang-Gao Mao Fang Kong 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第2期595-599,共5页
Exploring new material systems and enhancing the birefringence of compounds is a highly valuable endeavor.In this study,we introduce a novel method to enhance the birefringence of inorganic compounds by inducing struc... Exploring new material systems and enhancing the birefringence of compounds is a highly valuable endeavor.In this study,we introduce a novel method to enhance the birefringence of inorganic compounds by inducing structural alignment through linear groups and fluoride ions.We report on two new compounds:HgGa2(SeO3)4 and Hg2Ga(SeO3)2F.HgGa2(SeO3)4 crystallizes in a non-centrosymmetric(NCS)space group,exhibiting a second harmonic generation(SHG)efficiency of approximately 60% that of commercial KH2PO4(KDP),with a birefringence of 0.032@546 nm.Hg2Ga(SeO3)2F,on the other hand,crystallizes in a centrosymmetric space(CS)group and represents the first reported HgI-based selenite birefringent material.Due to the influence of the linear group Hg2O2,its birefringence is significantly enhanced to 0.111@546 nm,which is 3.5 times that of HgGa2(SeO3)4.Moreover,both compounds demonstrate high stability and a broad optical transparency window.These findings indicate that Hg2Ga(SeO3)2F is a promising candidate for birefringent material in the mid-infrared(MIR)range.Our research provides an innovative strategy for improving the birefringence of compounds. 展开更多
关键词 Optical properties Crystal structures Selenites Birefringence Nonlinear optical
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Study on chip formation and damage mechanism of micro-drilling nickel-based single crystal superalloy 认领 引用 被引量：1
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作者 Yunguang Zhou Chunxue Zhang +4 位作者 Ji Zou Yize Lu Lianjie Ma Ming Li Yadong Gong 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2026年第1期199-210,共12页
Nickel-based single-crystal superalloy DD98M is widely used in high-temperature components such as aero-engines and gas turbines.Since it has only one crystal grain,the theory of slip deformation along the grain bound... Nickel-based single-crystal superalloy DD98M is widely used in high-temperature components such as aero-engines and gas turbines.Since it has only one crystal grain,the theory of slip deformation along the grain boundary of polycrystalline material is not suitable for the machining of a single crystal part.Therefore,micro-drilling of nickel-based single crystal superalloy still faces problems such as unclear cutting formation me-chanism and unclear surface/subsurface damage mechanism.In this paper,the formation mechanism and morphological characteristics of chips and burrs were studied by a single-factor experiment,and the plastic deformation rule and damage mechanism were investigated,combined with the changes of subsurface structure and grain type.Finally,the influence of the law and reason of tool wear condition on the hole wall and the drilled subsurface is analyzed.The experimental results indicate that drill chips mainly exhibit three morphologies.Their free surfaces feature a serrated appearance,while the contact surfaces are smooth.The entrance burrs are mainly flanging burrs.With the increase of spindle speed,the burr height decreases from 49.38 to 9.39μm.As the feed speed increases,the burr height increases from 6.50 to 63.87μm.The drilled subsurface can be divided into a white layer region,a plastic deformation region,and the matrix according to the microstructural change.As the depth from the machined surface increases,the degree of plastic deformation of the material decreases,the grain size gradually reduces,and the dislocation density decreases.Stacking fault and twinning mostly occur in the high-plastic deformation region,and recrystallization occurs on the machined surface.As the drilling length increases,the degree of tool wear increases,and the adhesion and ablation area on the hole wall surface increase.Moreover,the thickness of the white layer increases from 0 to 8.75μm,and the thickness of the plastic deformation layer increases from 1.28 to 11.31μm.The study has significant theoretical and practical implications for the efficient and low-damage machining of micro-holes in the nickel-based single crystal superalloy. 展开更多
关键词 Micro-drilling Nickel-based single crystal superalloy Subsurface damage mechanism Tool wear TEM
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Insights into crystal growth and morphology evolution mechanism of multi-component carbide:Experiments and first-principles calculations 认领 引用 被引量：1
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作者 Yong Fan Yuyao Chen +7 位作者 Jin Wang Lei Gu Kaixuan Zhou Yuanyuan Gong Wei Liu Yonghao Zhao Xiangfa Liu Jinfeng Nie 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2026年第1期27-34,共8页
Multi-component transition metal carbides(MTMCs)have garnered significant attention for their out-standing high-temperature stability and versatile properties,which make them ideal candidates for a wide range of indus... Multi-component transition metal carbides(MTMCs)have garnered significant attention for their out-standing high-temperature stability and versatile properties,which make them ideal candidates for a wide range of industrial applications.However,the underlying mechanisms governing the crystal growth and morphological evolution of MTMCs remain poorly understood,hindering the design of materials with tailored characteristics.In this paper,we employ an in-situ liquid-solid reaction method to synthesize(HfTaZrNbTi)C MTMC powders and explore their crystal growth and morphology evolution.The synthesized(TiZrHfNbTa)C powders exhibit two distinct morphologies:cubic,primarily composed of Ti,Hf,Ta,and Zr with a small amount of Nb,and octahedral,rich in Ti and Ta with minor amounts of Hf,Nb,and Zr.First-principles calculations show that the surface energy of the(100)plane is lower than the(111)plane,leading to the formation of the cubic morphology.The octahedral morphology forms due to decreased mixing entropy and higher theoretical density compared to cubic particles.Our findings provide valuable insights into the crystal growth and morphology evolution mechanisms of high-entropy ceramics,contributing to the rational design of MTMCs with engineered crystal structures for diverse structural and functional applications. 展开更多
关键词 Multi-component carbide First-principles calculations Crystal growth Morphology evolution mechanism
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Dual-timescale crystallization engineering enabling directα-FAPbI3 formation for high-efficiency antisolvent-free perovskite solar cells 认领 引用 被引量：1
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作者 Zhengyan He Zhiqiang Zhang +8 位作者 Yongjia Li Qilin Wei Feng Liu Mingwang Chang Dan Huang Shufang Zhang Liang Wang Qian Liu William W.Yu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2026年第1期891-901,I0020,共11页
FAPbI3 has been extensively employed in high-performance perovskite solar cells(PSCs)owing to its optimal bandgap and outstanding optoelectronic properties.Nevertheless,it readily undergoes the formation of a photo-in... FAPbI3 has been extensively employed in high-performance perovskite solar cells(PSCs)owing to its optimal bandgap and outstanding optoelectronic properties.Nevertheless,it readily undergoes the formation of a photo-inactiveδ-phase during crystallization,and achieving high-qualityα-phase films becomes even more challenging in antisolvent-free fabrication processes.This study introduces a crystallization control strategy based on 2-dimethylaminopyridine(2-DMAP)ligand engineering to establish a“fast nucleation-slow growth”dual-time-domain crystallization mechanism.2-DMAP facilitates the formation of a functional intermediate phase(2-DMAP·PbI2·DMSO)that enables a direct transformation to theα-FAPbI3 phase and effectively suppresses theδ-phase pathway.Theoretical calculations and systematic experimental characterizations demonstrate that 2-DMAP exhibits stronger binding affinity and a greater charge polarization effect than dimethylsulfoxide(DMSO).This promotes the formation of high-density nuclei during spin coating and delays excessive grain growth during annealing,leading to perovskite films with improved crystallinity,fewer defects,and longer carrier lifetimes.As a result,an antisolvent-free PSC device was successfully fabricated,achieving a power conversion efficiency(PCE)of 25.10%,one of the highest reported for antisolvent-free spin-coating systems.Under ISOS-L-1 standard conditions,the device retained 84.78%of its initial efficiency after 1500 h of continuous illumination,demonstrating excellent operational stability.Moreover,it exhibited remarkable long-term stability under harsh humid and thermal conditions.This work offers a valuable strategy for the large-scale fabrication of high-performance and antisolvent-free PSCs. 展开更多
关键词 Perovskite solar cells Crystallization control Antisolvent-free fabrication Phase transformation
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Stress-rupture behavior of a Ni-based Re-containing single crystal superalloy in[001]and[111]orientations at 1100℃ 认领 引用 被引量：1
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作者 Guang-lei Wang Dong-qing Qi +1 位作者 Jin-lai Liu Ji-de Liu 《China Foundry》 SCIE EI CAS CSCD 2026年第2期179-185,共7页
Turbine blades,due to their intricate geometry,are exposed to multiaxial stresses during operation.Consequently,it is imperative to examine the anisotropy of their stress-rupture behavior across various testing scenar... Turbine blades,due to their intricate geometry,are exposed to multiaxial stresses during operation.Consequently,it is imperative to examine the anisotropy of their stress-rupture behavior across various testing scenarios,particularly under high-temperature conditions.Stress-rupture behavior of a Ni-based single crystal superalloy was investigated under a load varying from 100 MPa to 137 MPa at 1,100℃ for both[001]-and[111]-orientated specimens.Results demonstrate that the rupture behavior of[111]-orientated specimens exhibits obviously higher sensitive to applied stress compared to[001]-orientated specimens.This difference is primarily attributed to the orientation dependentγ'coarsening behavior and distinct dislocation interactions atγ/γ'interfaces.In[001]-oriented specimens,plate-likeγ/γ'rafts rapidly form alongside well-developed interfacial dislocation networks,where theγ/γ'misfit stress dominates the microstructural evolution.In contrast,the[111]-orientated specimens exhibit retained,coarsenedγ'precipitates embedded within theγmatrix,accompanied by poorly developed interfacial dislocation networks. 展开更多
关键词 Ni-based single crystal superalloy stress-rupture behavior deformation mechanism stress dependence orientation dependence
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Enhanced electromechanical properties of Eu-doped PIN-PMN-PT relaxor ferroelectric single crystal with high electric-optic properties 认领 引用 被引量：1
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作者 Ruoyu Xiao Wenjie Chen +5 位作者 Kexin Song Chenchen Yang Xing Zhao Haisheng Guo Fei Li Zhuo Xu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2026年第1期19-26,共8页
The electro-optical(E-O)properties of relaxor ferroelectric single crystals have received extensive attention in recent years,but their light transmittance is still a major obstacle limiting their optical properties.T... The electro-optical(E-O)properties of relaxor ferroelectric single crystals have received extensive attention in recent years,but their light transmittance is still a major obstacle limiting their optical properties.This study successfully grew the Eu-doped Pb(In1/2 Nb1/2)O3-Pb(Mg1/3 Nb2/3)O3-PbTiO3(PIN-PMN-PT)relaxor ferroelectric single crystal using the modified Bridgman method.The Eu-PIN-PMN-PT crystal had high piezoelectric properties,high coercive fields,and temperature stability.The dielectric behavior at low temperatures showed that the Eu-PIN-PMN-PT crystal had more polar nano-regions(PNRs)than the undoped PIN-PMN-PT crystal to improve its piezoelectric properties.A thorough evaluation of the full matrix of electromechanical parameters was conducted,yielding a comprehensive understanding of the material’s properties in different directions.Meanwhile,after polarization along the[110]direction,the crystal obtained a high transmittance along the[001]direction,and an effective electro-optical coefficient of up to 420 pm/V was measured at room temperature.Due to excellent comprehensive properties,Eu-PIN-PMN-PT crystals are expected to be ideal materials for piezoelectric and electro-optical devices. 展开更多
关键词 Eu3+doping Relaxor ferroelectric single crystal Piezoelectric properties Optical properties
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Design of rare earth borate short-wave UV nonlinear optical crystals with strengthened second harmonic generation activities via cationic modification strategy 认领 引用 被引量：1
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作者 Huijian Zhao Jie Song +4 位作者 Shuaifeng Li Xianghao Kong Conggang Li Ning Ye Zhanggui Hu 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第6期662-666,共5页
Ultraviolet(UV)nonlinear optical(NLO)crystals have received substantial interest in advanced laser technology.However,tailoring a UV NLO material with a large second harmonic generation(SHG)response and good UV transp... Ultraviolet(UV)nonlinear optical(NLO)crystals have received substantial interest in advanced laser technology.However,tailoring a UV NLO material with a large second harmonic generation(SHG)response and good UV transparency remains a challenge.Here,inspired by the classic A3-RE2-[BO3]3 parent template,two new rare-earth borate NLO crystals,RbNa2La2(BO3)3(RNLBO-Ⅰ)and Rb0.681Na2.319La2(BO3)3(RNLBO-Ⅱ),were extracted by merging larger ionic radius cations Rb+and La3+simultaneously using a chemical substitution-oriented strategy.As expected,both compounds achieve significant enhancements in SHG activities,reaching 4.5×and 4.3×KDP,respectively,exceeding three times that of the isomorphic Na3Gd2B3O9.Notably,RNLBO-Ⅰdisplayed the highest SHG response among alkali metal RE-borate NLO crystals containing isolated[BO3]groups in the short-wave UV region.Moreover,RNLBO-Ⅰand-Ⅱdemonstrated short UV cutoff edges at 213 and 207 nm,corresponding to wide bandgaps of 5.3 and 5.6 eV,respectively.Additionally,theoretical calculations and dipole moment analysis were conducted to clarify the origin of the enhanced SHG activities of RNLBO-Ⅰand-Ⅱ.The optimal balance between SHG intensity and UV transparency in RNLBO-Ⅰand-Ⅱunderscores their potential as UV NLO candidates and offers valuable insights for fabricating new advanced UV NLO materials. 展开更多
关键词 Rare-earth borates Second harmonic generation Chemical substitution strategy Microscopic polarizability UV nonlinear optical crystals
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In situ self-driven crystallization for 25℃-air-processed perovskite enabling efficient inverted perovskite solar cells 认领 引用
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作者 Zhuowei Du Zhu Ma +20 位作者 Qian Zhang Hao Du Yixian Li Fuchun Gou Xinyue Liu Yi Li Zhuo Lv Dengqian Xiang Bo Chen Yi Chen Qiang Yang Wei You Junbo Yang Andi Zhang Cheng Huang Jian Yu Yan Xiang Jiangzhao Chen Fengying Zhang Kaibo Zheng Kuan Sun 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2026年第4期476-487,I0012,共12页
Inverted perovskite solar cells(IPSCs)have emerged as promising photovoltaic technologies due to excellent photoelectric properties and solution processing advantages.However,the traditional preparation process based ... Inverted perovskite solar cells(IPSCs)have emerged as promising photovoltaic technologies due to excellent photoelectric properties and solution processing advantages.However,the traditional preparation process based on inert atmosphere annealing of perovskite films faces key challenges,including high energy consumption,strict crystallization control,and the presence of stresses.The study introduces the in situ self-driven crystallization(ISDC)strategy,which is an innovative method to realize the spontaneous crystallization of perovskite in the original environment and substrate under ambient air at 25℃ without annealing.This approach successfully achieved high-quality perovskite films with preferential(001)and(002)orientations without annealing treatment.Choline chloride(a kind of vitamin B4,VB4)can simultaneously realize iodine deficiency passivation and hydrogen bond association of formamidine/methylamine(FA/MA)in the ISDC process,thus preventing the reaction of water molecules with the formed perovskite.Isopropyl alcohol(IPA)will take away part of the water molecules in the process of volatilization due to the hydrogen bond with water,so as to ensure the priority of the perovskite reaction.Finally,ISDC-IPSCs achieved a power conversion efficiency(PCE)of 21.86%,which exceeded the PCE of 21.19%of IPSCs prepared by the annealing scheme,and maintained 94.7%of the initial PCE after 2250 h of storage in a N2environment.The ambient-air ISDC strategy sets a precedent for the annealing-free crystallization of perovskite. 展开更多
关键词 Inverted sequential deposition method In situ self-driven crystallization Residual stress relaxation Air-exposed non-annealing crystallization
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Coupled Effects of Single-Vacancy Defect Positions on the Mechanical Properties and Electronic Structure of Aluminum Crystals 认领 引用 被引量：1
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作者 Binchang Ma Xinhai Yu Gang Huang 《Computers, Materials & Continua》 SCIE EI 2026年第1期332-352,共21页
Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled t... Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design. 展开更多
关键词 Aluminum crystal vacancy defect microstructural characterization stress response electronic structure thermomechanical coupling
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Bulk Crystal Growth and Spectroscopic Properties of Dy3+/RE3+(RE=Tb,Eu)Co-doped Ca3Li0.275Nb1.775Ga2.95O12(CLNGG)Laser Crystals 认领 引用
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作者 YOU Zhenyu CHEN Huibin +4 位作者 JIANG Shuisen SU Zisheng LI Xuhong HUANG Yixiang WANG Yan 《发光学报》 EI CAS CSCD 北大核心 2026年第3期463-475,共13页
In this work,five kinds of crystals were successfully synthesized using the Czochralski method for the first time,namely Dy∶Ca3Li0.275Nb1.775Ga2.95O12(CLNGG),Dy,Tb∶CLNGG,Dy,Eu∶CLNGG,Tb∶CLNGG,and Eu... In this work,five kinds of crystals were successfully synthesized using the Czochralski method for the first time,namely Dy∶Ca3Li0.275Nb1.775Ga2.95O12(CLNGG),Dy,Tb∶CLNGG,Dy,Eu∶CLNGG,Tb∶CLNGG,and Eu∶CLNGG.A detailed investigation of spectral features and energy transfer mechanisms in such crystals was conducted by analyzing their optical absorption spectra,excitation and emission spectra,and fluorescence decay curves at ambient tem-perature.Calculations based on the Judd-Ofelt theory further elucidated these features.The results demonstrate that in the Dy3+system,co-doping with Tb3+and Eu3+ions not only enhances the emission cross-sections in the yellow wavelength re-gion but also improves the fluorescence quantum efficiency.These improvements are particularly beneficial for achieving efficient yellow light output from Dy3+.Additionally,the studies confirm the occurrence of reciprocal energy transfer be-tween Dy3+and Tb3+ions in Dy,Tb∶CLNGG crystals,whereas unidirectional energy transfer from Dy3+to Eu3+occurs in Dy,Eu∶CLNGG crystals.Based on the obtained research results,Dy,Tb∶CLNGG and Dy,Eu∶CLNGG crystals could be utilized as compelling and potential laser media for diode-pumped all-solid-state yellow lasers. 展开更多
关键词 crystal growth CLNGG crystal Dy3+,Tb3+/Eu3+∶CLNGG yellow emission spectral features energy transfer processes
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Strain-rate-dependent plasticity in NiCoFe medium-entropy alloys:Insights from single-crystal and polycrystalline nanoindentation simulations 认领 引用
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作者 Qinqin Xu Ibrahim Goda +1 位作者 F.Javier Dominguez-Gutierrez Wenyi Huo 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2026年第7期457-467,共11页
Medium-entropy alloys(MEAs)are emerging materials known for their remarkable mechanical properties.This study employs molecular dynamics simulations to investigate the deformation mechanisms of face centered cubic str... Medium-entropy alloys(MEAs)are emerging materials known for their remarkable mechanical properties.This study employs molecular dynamics simulations to investigate the deformation mechanisms of face centered cubic structure NiCoFe MEAs with a typical⟨111⟩orientation.The mechanical response is evaluated under various indentation velocities to understand the influence of the deformation rate on the mechanical behavior.The results show that the strain rate significantly influences de-formation behavior.In single crystals,lower strain rates promote extensive Shockley partial dislocation and prismatic dislocation loop formation,while higher strain rates limit dislocation nucleation due to reduced relaxation time.In polycrystalline samples,grain boundaries(GBs)impede dislocation glide,leading to heterogeneous plastic deformation and increased residual stress at higher velocities.Smaller GBs enhance strain localization,resembling a Hall-Petch-like effect.These behaviors are governed by thermally activated dislocation interactions that are sensitive to indentation velocity,highlighting the critical role of strain rate in controlling the plastic response of NiCoFe MEAs.These findings advance our understanding of plastic deformation in MEAs and provide insights for designing alloys with improved strength and rate-sensitive performance. 展开更多
关键词 Medium-entropy alloy Nanoindentation Dislocations Nanocrystalline Single crystal Molecular dynamics
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Cocrystal engineering for efficient separation of 4-bromo-3-methylphenol:Design of experiments,characterization,crystal structure and calculation 认领 引用
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作者 Chunxiao Wang Shuai Wang +2 位作者 Hongsen Zhang Chao Li Renzhong Qiao 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2026年第1期83-92,共10页
4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial... 4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial scale.However,due to the formation of regioisomeric impurities during bromination and the low melting point of BMP,the separation process is prone to the formation of oily substances,resulting in low yield and purity.In this work,a new cocrystallization engineering approach was proposed to separate and purify BMP.Through design of experiments,the cocrystallization process of BMP and triethylenediamine(DABCO)was optimized using a minimum-run resolution IV screening design combined with response surface methodology.In addition,the obtained 2BMP-DABCO powder was characterized by thermal analysis,powder X-ray diffraction,infrared spectroscopy,and scanning electron microscopy.Single crystals of 2BMP-DABCO were grown from acetone by slow evaporation,and detailed structural information was obtained through single-crystal X-ray diffraction.The self-assembly mechanism was further clarified by density functional theory calculations.This study provides a simple,robust,and scalable method for the production of BMP and offers a reference for the separation and purification of phenolic substances. 展开更多
关键词 4-Bromo-3-methylphenol Triethylenediamine Cocrystallization engineering Design of experiments Crystal structure Calculations
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Manufacturing and applications in soft robotics of liquid crystal elastomer actuators 认领 引用
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作者 Beomsu Lee Seon Jeong Kim Seung Hwan Ko 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2026年第2期13-43,共31页
Soft robotics is driving a paradigm shift in conventional rigid robotics by fostering adaptable and safe interactions within dynamic environments.At the forefront of this advancement are liquid crystal elastomer(LCE)a... Soft robotics is driving a paradigm shift in conventional rigid robotics by fostering adaptable and safe interactions within dynamic environments.At the forefront of this advancement are liquid crystal elastomer(LCE)actuators,which offer programmable,reversible deformations triggered by various external stimuli.This review provides a comprehensive analysis of LCE actuators,focusing on their alignment strategies,actuation mechanisms,and diverse application potential.Various alignment methods,such as mechanical,external-field(including electric and magnetic),and surface-based techniques,are introduced as effective approaches to tailor mesogen orientation for optimized actuation.Furthermore,we analyze different actuation mechanisms,including heat-,external field-,and light-driven methods,and their distinct advantages for specific applications.The versatility of LCE actuators is showcased through their applications in artificial muscle systems,soft robotic manipulators and grippers,adaptive locomotion,and complex shape-morphing structures.Additionally,this review critically examines the challenges that must be addressed for LCE commercialization,such as manufacturing scalability,mechanical durability,performance optimization,and material safety.Finally,we outline future research directions aimed at overcoming these limitations and unlocking the full potential of LCE technology in next-generation soft robotics.By highlighting the transformative capabilities of LCE actuators,this review underscores their pivotal role in advancing intelligent and reconfigurable robotic 1. 展开更多
关键词 liquid crystal elastomer liquid crystal elastomer actuators soft robotics
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Monolithic Integration of Redox-Stable Sn-Pb Halide Perovskite Single-Crystalline Films for Durable Near-Infrared Photodetection 认领 引用
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作者 Rajendra Kumar Gunasekaran Jihoon Nam +9 位作者 Myeong-geun Choi Won Chang Choi Sunwoo Kim Doyun Im Yeonghun Yun Yun Hwa Hong Sang Hyeok Ryou Hyungwoo Lee Kwang Heo Sangwook Lee 《Nano-Micro Letters》 SCIE EI CAS CSCD 2026年第5期1-14,共14页
Tin-lead(Sn-Pb)halide perovskite single crystals combine narrow bandgaps,long carrier diffusion lengths,and low trap densities,positioning them as ideal candidates for near-infrared(NIR)optoelectronics.However,convent... Tin-lead(Sn-Pb)halide perovskite single crystals combine narrow bandgaps,long carrier diffusion lengths,and low trap densities,positioning them as ideal candidates for near-infrared(NIR)optoelectronics.However,conventional growth strategies rely on bulk crystallization at elevated temperatures,leading to uncontrolled nucleation,Sn2+oxidation,and poor compatibility with planar integration.Here,we develop a coordination-engineered crystallization strategy that enables direct,lowtemperature growth of micrometer-thick Sn-Pb single-crystal thin films on device-compatible substrates.By modulating metal-solvent coordination strength using a low-donor number cosolvent system,we delineate a narrow processing window that stabilizes precursor speciation,lowers the nucleation barrier,and guides directional crystal growth under mild thermal conditions(25,000 cycles of ambient operational stability.This approach establishes a scalable platform for redox-stable,low-temperature growth of Sn-Pb perovskite crystal films and expands the processing-structure-function landscape for next-generation infrared optoelectronics. 展开更多
关键词 Tin-lead perovskite Near-infrared photodetectors Single-crystal thin films Coordination chemistry Low-temperature crystallization
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