Journal of Physics and Chemistry of Solids最新文献_第2页

Atomistic insights into coupled thermodynamic–kinetic effects on the structural evolution, fragility, and mechanical response of silver metallic glass 对银金属玻璃结构演化、脆性和力学响应的耦合热力学-动力学效应的原子性见解

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-29 DOI: 10.1016/j.jpcs.2026.113569

Tarik El hafi , Soufiane Assouli , Abdelaziz EL kharraz , Omar Bajjou , Youssef Lachtioui

The coupled influence of hydrostatic pressure and cooling rate on the structural, kinetic, and mechanical behavior of monatomic silver metallic glass was investigated using large-scale molecular dynamics simulations. Increasing pressure induces pronounced atomic densification, reduces free volume, and enhances short-range order through the stabilization of close-packed motifs, whereas rapid quenching traps excess free volume and structural disorder. The glass transition temperature increases from 410 K to 512 K, while the activation enthalpy rises from 128 to 798 kJ·mol⁻¹ as pressure increases from 0 to 40 GPa, indicating a substantial enhancement of kinetic constraints. Correspondingly, the fragility index evolves from approximately 10 at ambient pressure to nearly 27 at 40 GPa, marking a transition from a strong to a more fragile glass former. Uniaxial tensile simulations reveal that compression increases the elastic modulus by up to 28 % and significantly raises the yield stress, leading to higher stiffness but reduced ductility, whereas rapid quenching promotes heterogeneous plastic flow characterized by localized shear-band formation. Atomic-scale analyses confirm that structural compaction suppresses the nucleation of shear transformation zones and limits local rejuvenation. These findings establish quantitative correlations among atomic topology, dynamic fragility, and mechanical response, demonstrating how thermodynamic and kinetic parameters jointly dictate the vitrification pathway and mechanical performance of metallic glasses.

采用大尺度分子动力学模拟研究了静水压力和冷却速率对单原子银金属玻璃结构、动力学和力学行为的耦合影响。增加压力会导致原子致密化，减少自由体积，并通过稳定紧密排列的基序来增强短程有序，而快速淬火会捕获多余的自由体积和结构无序。当压力从0增加到40 GPa时，玻璃化转变温度从410 K增加到512 K，活化焓从128 kJ·mol−1增加到798 kJ·mol−1，表明动力学约束显著增强。相应地，脆性指数从环境压力下的约10演变到40 GPa时的近27，标志着玻璃原体从坚固到更脆弱的转变。单轴拉伸模拟表明，压缩使弹性模量增加了28%，并显著提高了屈服应力，从而提高了刚度，但降低了延性，而快速淬火促进了以局部剪切带形成为特征的非均匀塑性流动。原子尺度分析证实，构造压实作用抑制了剪切转变带的成核，限制了局部再生。这些发现建立了原子拓扑结构、动态脆性和机械响应之间的定量相关性，证明了热力学和动力学参数如何共同决定金属玻璃的玻璃化途径和机械性能。

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引用次数: 0

The catalytic effect of Ni(CO)4 on the microstructure, dynamics and thermodynamics on Mg-based hydrogen storage materials containing C/Pr2O3 catalytic material Ni(CO)4对含C/Pr2O3催化材料的mg基储氢材料的微观结构、动力学和热力学的催化作用

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-28 DOI: 10.1016/j.jpcs.2026.113564

Hui Yong , Wanming Lin , Ning Wang , Wengang Bu , Liang Liu , Linhai Tian , Jifan Hu , Yanghuan Zhang

In this experiment, the microscopic structure tests of the samples were carried out using material characterization techniques such as transmission electron microscopy, scanning electron microscopy, and X-ray diffraction. Pressure composition-isotherm measurements were performed to evaluate the hydrogen storage performance of the samples. The sample with different Ni(CO)₄ contents were prepared. Notably, the activation energy for dehydrogenation of pure magnesium is 126 kJ/mol, while that of the Mg₉₆NiLa₃ + 5 wt% C/Pr₂O₃ + 1 wt% Ni(CO)₄ sample is 80.1 kJ/mol and that of the Mg₉₆NiLa₃ + 5 wt% C/Pr₂O₃ + 9 wt% Ni(CO)₄ sample is 61.6 kJ/mol. Compared with pure magnesium, the sample's dehydrogenation rate was significantly improved. This is attributed to the ultrafine structure and the "surface film" of Ni(CO)₄, which endow Ni(CO)₄ with a superior catalytic effect during the alloy's hydrogen absorption/desorption process, reducing the reaction threshold. For the Mg₉₆NiLa₃ + 5 wt% C/Pr₂O₃ + 9 wt% Ni(CO)₄ alloy, the enthalpy change of dehydrogenation was 67.4 kJ/mol, indicating that the improvement of the thermodynamic properties corresponding to Ni(CO)₄ is also meaningful.

本实验采用透射电子显微镜、扫描电子显微镜、x射线衍射等材料表征技术对样品进行微观结构测试。通过压力组成-等温线测量来评价样品的储氢性能。制备了不同Ni(CO)4含量的样品。纯镁的脱氢活化能为126 kJ/mol，而Mg96NiLa3 + 5 wt% C/Pr2O3 + 1 wt% Ni(CO)4的脱氢活化能为80.1 kJ/mol, Mg96NiLa3 + 5 wt% C/Pr2O3 + 9 wt% Ni(CO)4的脱氢活化能为61.6 kJ/mol。与纯镁相比，样品的脱氢速率明显提高。这是由于Ni(CO)4的超细结构和“表面膜”使Ni(CO)4在合金吸氢/脱附过程中具有优越的催化作用，降低了反应阈值。对于Mg96NiLa3 + 5 wt% C/Pr2O3 + 9 wt% Ni(CO)4合金，脱氢焓变为67.4 kJ/mol，说明Ni(CO)4对合金热力学性能的改善也是有意义的。

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引用次数: 0

Tuning of Jahn-Teller distortions via sterically enforced lattice enlargement of Cu(ta)2-type coordination polymers 通过Cu(ta)2型配位聚合物的立体强化晶格放大调谐Jahn-Teller畸变

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-28 DOI: 10.1016/j.jpcs.2026.113566

Marcel Hirrle , Richard Röß-Ohlenroth , Stephan Reschke , Björn Bredenkötter , Hans-Albrecht Krug von Nidda , Dirk Volkmer

The control of Jahn-Teller distortions in copper-based coordination polymers is crucial for tuning their magnetic and structural properties. Here, we report the synthesis and characterization of two novel Cu(II)-based metal-organic frameworks (MOFs), Cu(mta)₂ and Cu(cta)₂, derived from modified triazole ligands. By introducing steric bulk through methyl and cyclopentyl substituents, we systematically investigate the effect of lattice enlargement on local coordination environments and magnetic behaviour.

Single-crystal and powder X-ray diffraction analyses reveal that Cu(mta)₂ exhibits static Jahn-Teller distortions similar to those observed in Cu(ta)₂, whereas Cu(cta)₂ crystallizes in an undistorted, near-ideal cubic structure. Magnetic susceptibility and electron spin resonance measurements show strong antiferromagnetic interactions and temperature-dependent g-factor anisotropy for Cu(ta)₂ and Cu(mta)₂, while Cu(cta)₂ displays nearly isotropic magnetic behavior and only dynamically JT distortions without a cooperative phase transition.

These results demonstrate that steric ligand design offers a powerful strategy to modulate the interplay between lattice structure and magnetic anisotropy. Our findings provide fundamental insights into the suppression of cooperative static Jahn-Teller distortions and open pathways for the targeted design of multifunctional MOFs with tailored structural and magnetic properties.

控制铜基配位聚合物的扬-泰勒畸变对调整其磁性和结构性能至关重要。本文报道了两种新型Cu（II）基金属有机骨架（mof）的合成和表征，Cu(mta)2和Cu(cta)2是由修饰的三唑配体衍生的。通过甲基和环戊基取代基引入立体体积，我们系统地研究了晶格扩大对局部配位环境和磁性行为的影响。单晶和粉末x射线衍射分析表明，Cu(mta)2表现出与Cu(ta)2相似的静态Jahn-Teller扭曲，而Cu(cta)2则以未扭曲的、接近理想的立方结构结晶。磁化率和电子自旋共振测量显示Cu(ta)2和Cu(mta)2具有强的反铁磁相互作用和温度相关的g因子各向异性，而Cu(cta)2表现出几乎各向同性的磁性行为，只有动态JT畸变，没有协同相变。这些结果表明，空间配体设计提供了一种有效的策略来调节晶格结构和磁各向异性之间的相互作用。我们的研究结果为抑制合作静态Jahn-Teller扭曲和开放通路提供了基本见解，为定向设计具有定制结构和磁性能的多功能mof提供了基础。

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引用次数: 0

Reactive flash sintering-spark plasma sintering route for high-performance Bi2Te2.7Se0.3 thermoelectric materials in low-grade heat harvesting 低品位集热中高性能Bi2Te2.7Se0.3热电材料的反应闪速烧结-火花等离子烧结路线

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-27 DOI: 10.1016/j.jpcs.2026.113561

Haonan Du , Zhiwei Zhang , Tongkun Liu , Hongmei Xie , Jin Cheng , Lei Wang , Lei Qin

Reactive flash sintering (FS) method was adopted to realize the ultrafast synthesis of phase-pure Bi₂Te_2.7Se_0.3 compound at room temperature within 10 s, featuring micro-nano composite microstructure. The fabrication of highly dense Bi₂Te_2.7Se_0.3 polycrystalline materials with uniform composition was achieved by combining with spark plasma sintering (SPS). The reactive FS method, which is based on high electric field, has been shown to greatly improve the carrier concentration of materials. The effects of sintering temperature on their composition, microstructure and anisotropic transport properties were investigated. The carrier concentrations increase and then decrease with the increase of sintering temperature, reaching a maximum at 400 °C. Along the in-plane direction, the sample sintered at 480 °C exhibits optimal electrical conductivity, Seebeck coefficient, and thermal conductivity due to moderate carrier concentration and significantly enhanced mobility, resulting in substantially improved power factor and ZT value. Thermoelectric (TE) module using the n-type Bi₂Te_2.7Se_0.3 legs cut along the direction perpendicular to the pressing direction and home-made p-type Bi_0.5Sb_1.5Te₃ legs achieves 7.72 mW output power and ∼2.8 % conversion efficiency at ΔT = 120 K, with 77 % and 75 % improvements over parallel-direction legs. As a time-saving and cost-effective route, FS-SPS approach demonstrates great potential for Bi₂Te₃-based TE materials in low-grade heat harvesting.

采用反应闪速烧结（FS）方法，在室温下10 s内实现了相纯Bi2Te2.7Se0.3化合物的超快合成，具有微纳复合微观结构。结合放电等离子烧结（SPS）技术制备了成分均匀的高密度Bi2Te2.7Se0.3多晶材料。基于高电场的反应性FS法已被证明可以大大提高材料的载流子浓度。研究了烧结温度对其组成、组织和各向异性输运性能的影响。随着烧结温度的升高，载流子浓度先升高后降低，在400℃时达到最大值。在480℃下烧结的样品，由于载流子浓度适中，迁移率显著增强，在平面方向上表现出最佳的电导率、塞贝克系数和导热系数，从而大大提高了功率因数和ZT值。采用垂直于压制方向切割的n型Bi2Te2.7Se0.3支腿和自制的p型Bi0.5Sb1.5Te3支腿的热电（TE）模块在ΔT = 120 K时输出功率为7.72 mW，转换效率为2.8%，比平行方向支腿分别提高77%和75%。作为一种节省时间和成本效益的途径，FS-SPS方法显示了bi2te3基TE材料在低品位热收集方面的巨大潜力。

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引用次数: 0

Enhancement of phase change memory properties of GeTe films through GeS 2 incorporation 加入ge2增强GeTe薄膜的相变记忆性能

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-27 DOI: 10.1016/j.jpcs.2026.113559

Abdul Whab, Shahin Parveen, Nidhi Bhatt, Pumlianmunga

Phase change memory (PCM) materials are a promising candidate for non-volatile memory and neuromorphic applications due to their switching properties between amorphous and crystalline states. In the present investigation, we have studied

(GeTe)

_1-x (

GeS

₂)_x(x

=

0, 0.07, 0.14, 0.21) films. A single-step transition is observed in the resistance versus temperature measurement. After the incorporation of

GeS

₂, the crystallization temperature increased from 179 °C to 319 °C (x

=

0.21), the ten-year data retention temperature and the activation energy were raised from 102 °C to 3213 °C, and 2.48 eV to 3.08 eV(x

=

0.21), respectively. The threshold current (

I

_th) was reduced from 0.94 mA to 0.44 mA, which will reduce power consumption. All of the films crystallized with a rhombohedral structure. X-ray photoelectron spectroscopy (XPS) confirms the presence of Ge-S bonds, which localizes the charge carrier and increases the optical band gap (

E

_g) from 0.62 eV(GeTe) to 0.84 eV (x

=

0.21). For data storage and high temperature PCM applications,

(GeTe)

_1-x (

GeS

₂)_x(x

=

0, 0.07, 0.14, 0.21) is a promising candidate due to its high thermal stability, widening band gap, high resistance contrast, and improved data retention temperature.

相变记忆（PCM）材料由于其在非晶态和非晶态之间的转换特性而成为非易失性记忆和神经形态应用的有前途的候选者。在本研究中，我们研究了（GeTe） 1-x (geg2)x（x = 0,0.07, 0.14, 0.21）薄膜。在电阻对温度的测量中观察到一个单步转变。加入ges2后，晶化温度由179℃提高到319℃（x = 0.21），十年数据保留温度由102℃提高到3213℃，十年活化能由2.48 eV提高到3.08 eV（x = 0.21）。阈值电流（I th）从0.94 mA降低到0.44 mA，从而降低功耗。所有的薄膜结晶成菱形结构。x射线光电子能谱（XPS）证实了Ge-S键的存在，使载流子定位，光学带隙（eg）从0.62 eV（GeTe）增加到0.84 eV（x = 0.21）。对于数据存储和高温PCM应用，（GeTe） 1-x (GeS 2)x（x = 0,0.07, 0.14, 0.21）是一个很有前途的候选者，因为它具有高热稳定性，宽带隙，高电阻对比度和改进的数据保留温度。

{"title":"Enhancement of phase change memory properties of GeTe films through GeS 2 incorporation","authors":"Abdul Whab, Shahin Parveen, Nidhi Bhatt, Pumlianmunga","doi":"10.1016/j.jpcs.2026.113559","DOIUrl":"10.1016/j.jpcs.2026.113559","url":null,"abstract":"<div><div>Phase change memory (PCM) materials are a promising candidate for non-volatile memory and neuromorphic applications due to their switching properties between amorphous and crystalline states. In the present investigation, we have studied <math><mi>(GeTe)</mi></math> 1-x (<math><mi>GeS</mi></math> 2)x(x <math><mo>=</mo></math> 0, 0.07, 0.14, 0.21) films. A single-step transition is observed in the resistance versus temperature measurement. After the incorporation of <math><mi>GeS</mi></math> 2, the crystallization temperature increased from 179 °C to 319 °C (x <math><mo>=</mo></math> 0.21), the ten-year data retention temperature and the activation energy were raised from 102 °C to 3213 °C, and 2.48 eV to 3.08 eV(x <math><mo>=</mo></math> 0.21), respectively. The threshold current (<math><mi>I</mi></math> th) was reduced from 0.94 mA to 0.44 mA, which will reduce power consumption. All of the films crystallized with a rhombohedral structure. X-ray photoelectron spectroscopy (XPS) confirms the presence of Ge-S bonds, which localizes the charge carrier and increases the optical band gap (<math><mi>E</mi></math> g) from 0.62 eV(GeTe) to 0.84 eV (x <math><mo>=</mo></math> 0.21). For data storage and high temperature PCM applications, <math><mi>(GeTe)</mi></math> 1-x (<math><mi>GeS</mi></math> 2)x(x <math><mo>=</mo></math> 0, 0.07, 0.14, 0.21) is a promising candidate due to its high thermal stability, widening band gap, high resistance contrast, and improved data retention temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113559"},"PeriodicalIF":4.9,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116401","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}

引用次数: 0

Solvothermal synthesis of CoFe2O4@rGO nanocomposite for high-performance supercapacitor applications: Enhanced electrochemical properties through synergistic metal-carbon interactions 用于高性能超级电容器的CoFe2O4@rGO纳米复合材料的溶剂热合成：通过协同金属-碳相互作用增强电化学性能

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-24 DOI: 10.1016/j.jpcs.2026.113555

S. Prathap , S. Sumithanandhi , S. Pari , S. Muthupandi , M. Victor Antony Raj , Kasinathan Kaviyarasu , P. Joselene Suzan Jennifer

This study presents the fabrication and analysis of a novel hybrid electrode material comprising cobalt ferrite (CoFe₂O₄) integrated with reduced graphene oxide (rGO) using a glycol-assisted solvothermal methodology. Developing high-performance supercapacitor electrodes with superior energy and power densities remains a major challenge in renewable energy storage. In this work, a glycol-assisted solvothermal strategy was employed to synthesize CoFe₂O₄@rGO nanocomposites, where diethylene glycol acts as a solvent and capping agent to ensure uniform nanoparticle dispersion and controlled growth. The integration of CoFe₂O₄ nanocrystals with rGO forms a hierarchical mesoporous network that enhances electron transport and ion diffusion. Structural and surface analyses confirm the successful formation of the spinel CoFe₂O₄ phase uniformly anchored on rGO with a high surface area of 436 m² g⁻¹ and an average crystallite size of 11.4 nm. Electrochemical characterisation demonstrates excellent pseudocapacitive behaviour with a specific capacitance of 713.82 F g⁻¹ at 1 A g⁻¹ and 93.19 % capacitance retention after 5000 cycles. The enhanced performance arises from the synergistic combination of CoFe₂O₄'s redox activity and rGO's conductivity and structural flexibility, which collectively promote efficient charge transfer and mechanical stability. This facile, scalable synthesis route provides a promising pathway for designing next-generation ferrite–carbon hybrid electrodes for high-energy supercapacitor applications. These findings demonstrate that CoFe₂O₄@rGO represents a viable electrode material for advanced supercapacitor applications, offering a practical pathway toward developing adaptable and eco-friendly energy storage systems.

本研究介绍了一种新型杂化电极材料的制备和分析，该材料由钴铁氧体（CoFe2O4）与还原氧化石墨烯（rGO）集成，采用乙醇辅助溶剂热方法。开发具有优异能量和功率密度的高性能超级电容器电极仍然是可再生能源存储的主要挑战。在这项工作中，采用乙二醇辅助溶剂热策略合成CoFe2O4@rGO纳米复合材料，其中二甘醇作为溶剂和封盖剂，以确保纳米颗粒均匀分散和控制生长。CoFe2O4纳米晶体与氧化石墨烯的集成形成了一个分层的介孔网络，增强了电子传递和离子扩散。结构和表面分析证实，在还原氧化石墨烯上成功形成了均匀锚定的尖晶石CoFe2O4相，其高表面积为436 m2 g−1，平均晶粒尺寸为11.4 nm。电化学表征显示了优异的赝电容行为，在1 a g−1时比电容为713.82 F g−1，在5000次循环后电容保持率为93.19%。CoFe2O4的氧化还原活性与还原氧化石墨烯的电导率和结构柔韧性协同作用，共同促进了高效的电荷转移和机械稳定性。这种简单、可扩展的合成路线为设计用于高能超级电容器的下一代铁氧体-碳混合电极提供了一条有前途的途径。这些发现表明，CoFe2O4@rGO代表了先进超级电容器应用的可行电极材料，为开发适应性强、环保的储能系统提供了切实可行的途径。

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引用次数: 0

Modification of zinc metal batteries with ethylene carbonate as an electrolyte additive 以碳酸乙烯为电解质添加剂改性锌金属电池

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-24 DOI: 10.1016/j.jpcs.2026.113558

Meizi Li , Yunhan Li , Changzhe Cui , Cuimei Zhao

The application of aqueous zinc-ion batteries in energy storage systems is hindered by challenges such as uncontrolled zinc dendrite growth and severe parasitic side reactions at the interface between zinc anodes and electrolytes. The incorporation of ethylene carbonate (EC) as an electrolyte additive was found to modulate the hydrogen-bonding network of the electrolyte, thereby reducing water activity and suppressing hydrogen evolution reaction-induced corrosion at the zinc anode. Furthermore, under a current density of 1 mA cm⁻² with a capacity of 1 mAh cm⁻², the Zn symmetric cell demonstrated stable cycling performance over 920 h. When evaluated in a full-cell configuration, the fabricated zinc-polyaniline battery exhibited excellent cyclability, maintaining stable operation for 2500 cycles at a current density of 1 A g⁻¹. This study elucidates key principles for underscoring the promising commercial viability of EC-based additives in developing high-efficiency and long-life aqueous zinc-ion battery systems.

锌枝晶生长不受控制以及锌阳极与电解质界面处存在严重的寄生副反应等问题阻碍了锌离子电池在储能系统中的应用。研究发现，加入碳酸乙烯（EC）作为电解质添加剂可以调节电解质的氢键网络，从而降低锌阳极的水活度，抑制析氢反应引起的腐蚀。此外，在电流密度为1ma cm−2，容量为1mah cm−2的情况下，锌对称电池表现出超过920小时的稳定循环性能。当在全电池配置下进行评估时，制备的锌聚苯胺电池表现出优异的循环性能，在电流密度为1a g−1的情况下保持2500次的稳定运行。本研究阐明了ec基添加剂在开发高效、长寿命水性锌离子电池系统中具有商业可行性的关键原则。

引用次数: 0

Critical role of the depolarization temperature on the electrocaloric response and energy storage performance in the (Bi0.5Na0.5)0.92Ba0.08TiO3 ceramic system 退极化温度对（Bi0.5Na0.5）0.92Ba0.08TiO3陶瓷体系的电热响应和储能性能的影响

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-23 DOI: 10.1016/j.jpcs.2026.113557

Sobhan M. Fathabad , Vladimir V. Shvartsman , Andrei N. Salak , Tongqing Yang , Doru C. Lupascu , J.D.S. Guerra , A. Peláiz-Barranco

The electrocaloric effect and energy-storage performance of the (Bi_0.5Na_0.5)_0.92Ba_0.08TiO₃ (BNT–8BT) ceramic composition were explored from 250 to 450 K. Anomalous behavior was observed in both the recovered energy density (J_R) as well as the adiabatic temperature change (ΔT_IEC), obtained from the P–E dependence, which extend in a broad temperature range around the previously reported depolarization temperature (T_d = 416 K) for this composition. Maximum values of 360 mJ/cm³ and 37 %, were obtained at 410 K for J_R and η, respectively. A strong discrepancy between the values obtained from direct measurements (ΔT_DEC) and indirect estimation (ΔT_IEC) of the electrocaloric effect was observed, which originates from the irreversibility feature of the field-induced phase transition. ΔT_DEC is positive in the entire studied temperature range and monotonously increases with the increasing electric field. However, ΔT_IEC yields negative values for several temperatures, and changes non-monotonously with the applied field. Furthermore, a significant anomaly in the pyroelectric coefficient is observed around the depolarization temperature, showing a high pyroelectric coefficient value (p ≈ 0.01 μC/cm²⋅K) at room temperature. The obtained results confirm the multifunctional characteristic of the studied ceramic composition and reveal this material as an environmentally friendly lead-free candidate for using in strategic applications based on energy-storage and electrocaloric devices, where the physical properties can be tailored for the operating temperature range close to the depolarization temperature.

在250 ~ 450 K温度下，研究了（Bi0.5Na0.5）0.92Ba0.08TiO3 （BNT-8BT）陶瓷材料的热效应和储能性能。在恢复能量密度（JR）和绝热温度变化（ΔTIEC）中都观察到异常行为，这是由P-E依赖获得的，在先前报道的该成分的退极化温度（Td = 416 K）附近的一个很宽的温度范围内扩展。在410 K时，JR和η的最大值分别为360 mJ/cm3和37%。电热效应的直接测量值（ΔTDEC）和间接估计值（ΔTIEC）之间存在很大差异，这是由于场致相变的不可逆性。ΔTDEC在整个研究温度范围内均为正，且随着电场的增大而单调增加。但是，ΔTIEC对几个温度产生负值，并且随着应用字段的变化而非单调变化。此外，在退极化温度附近，热释电系数存在明显的异常，室温下热释电系数值较高（p≈0.01 μC/cm2·K）。所获得的结果证实了所研究的陶瓷成分的多功能特性，并揭示了该材料作为一种环境友好的无铅候选材料，可用于基于储能和电热器件的战略应用，其中物理性质可以根据接近退极化温度的工作温度范围进行定制。

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引用次数: 0

Experimental and theoretical evidence of Ti-induced spin polarization and half-metallicity in wide-band-gap II–VI semiconductor thin films 宽带隙II-VI半导体薄膜中ti诱导自旋极化和半金属性的实验和理论证据

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-23 DOI: 10.1016/j.jpcs.2026.113556

Abdelhamid Ait M’hid , Guojian Li , Mourad Boughrara , Mohamed Kerouad , Qiang Wang

This work presents a combined experimental and first-principles study on undoped and Ti-doped ZnO and ZnS thin films synthesized by magnetron sputtering. The aim is to investigate how Ti incorporation affects their structural, morphological, electronic, magnetic, and transport properties. X-ray diffraction (XRD) analysis shows that all samples maintain the wurtzite crystal structure. The introduction of Ti leads to a slight lattice contraction, peak broadening, a decrease in crystallite size, and an increase in microstrain and dislocation density. Surface characterization by scanning electron microscopy (SEM), atomic force microscopy (AFM), and energy-dispersive X-ray spectroscopy (EDX) confirms uniform Ti incorporation (about 2.5 at% for Ti–ZnO and 3.1 at% for Ti–ZnS). Ti doping also results in a reduction of surface roughness for both oxides and sulfides. Magnetic characterization indicates that the undoped films show weak ferromagnetic-like behavior, whereas Ti doping leads to a significant enhancement of the ferromagnetic response. The saturation magnetization increases to 12.31 emu cm⁻³ for Ti–ZnO and 6.40 emu cm⁻³ for Ti–ZnS, accompanied by higher remanence and coercivity. Electrical measurements using the van der Pauw and Hall techniques reveal that Ti acts as an electron donor in both ZnO and ZnS. Doped samples exhibit lower resistivity, higher carrier concentration, and increased mobility compared with the undoped films, with a more pronounced effect in Ti–ZnO. Spin-polarized DFT+

U

calculations support the experimental results. Ti substitution is thermodynamically more favorable in ZnS than in ZnO. The calculations show the formation of impurity states near the conduction band, Fermi level shifting, and pronounced spin polarization. Ti–ZnS exhibits nearly half-metallic behavior in the majority spin channels. These results demonstrate that Ti doping can effectively tune both the magnetic and electronic properties of ZnO and ZnS films, making them promising materials for electronic and spintronic device applications.

本文对磁控溅射制备的未掺杂和掺钛ZnO和ZnS薄膜进行了实验和第一性原理相结合的研究。目的是研究钛的掺入如何影响它们的结构、形态、电子、磁性和输运性质。x射线衍射（XRD）分析表明，所有样品均保持纤锌矿的晶体结构。Ti的引入导致晶格轻微收缩，峰展宽，晶粒尺寸减小，微应变和位错密度增加。通过扫描电子显微镜（SEM），原子力显微镜（AFM）和能量色散x射线光谱（EDX）的表面表征证实了均匀的Ti掺入（Ti - zno约2.5 at%， Ti - zns约3.1 at%）。钛的掺杂也导致氧化物和硫化物表面粗糙度的降低。磁性表征表明，未掺杂的薄膜表现出弱的类铁磁性行为，而Ti掺杂导致铁磁性响应显著增强。Ti-ZnO的饱和磁化强度提高到12.31 emu cm−3，Ti-ZnS的饱和磁化强度提高到6.40 emu cm−3，并伴有较高的剩余力和矫顽力。利用范德保和霍尔技术进行的电测量表明，Ti在ZnO和ZnS中都充当电子供体。与未掺杂的薄膜相比，掺杂样品表现出更低的电阻率、更高的载流子浓度和更高的迁移率，其中Ti-ZnO的影响更为明显。自旋极化DFT+U计算支持实验结果。在热力学上，Ti取代在ZnS中比在ZnO中更有利。计算表明在导带附近杂质态的形成、费米能级的移动和明显的自旋极化。Ti-ZnS在大多数自旋通道中表现出接近半金属的行为。这些结果表明，Ti掺杂可以有效地调节ZnO和ZnS薄膜的磁性和电子性能，使它们成为电子和自旋电子器件应用的有前途的材料。

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引用次数: 0

Rod-supported flower-like Ga2O3@MoS2@C as anode for lithium-ion batteries with excellent performance 柱状花状Ga2O3@MoS2@C作为锂离子电池负极，具有优异的性能

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-23 DOI: 10.1016/j.jpcs.2026.113551

Ou Sha , Yana Guo , Yuxiang Yang , Lin Zhang , Gang You , Jinglei Ma , Chuandong Wang , Wenjing Tang

With rod-shaped Ga₂O₃ as growth framework, flower-like Ga₂O₃@MoS₂@C composite material has been successfully prepared by a hydrothermal method with subsequent annealing process. The synergetic effect between each component endowed the composite with excellent performance as anode for lithium-ion batteries. The electrode delivered the initial specific capacity of 1287.6 mAh g⁻¹ at the current density of 0.1 A g⁻¹. After 800 cycles at 0.5 A g⁻¹, the specific capacity of 402.1 mAh g⁻¹ can still be retained, revealing excellent cycling stability. This is mainly attributed to the specific nanosheet flower-like structure of MoS₂@C, which effectively alleviate the volume expansion of Ga₂O₃ during cyclic process, and further promote the electron transfer and electrochemical reaction activity.

以棒状Ga2O3为生长骨架，采用水热法制备了花状Ga2O3@MoS2@C复合材料，并进行了后续退火处理。各组分之间的协同作用使该复合材料具有优异的锂离子电池负极性能。在0.1 A g−1电流密度下，电极的初始比容量为1287.6 mAh g−1。在0.5 A g−1下循环800次后，仍能保持402.1 mAh g−1的比容量，显示出优异的循环稳定性。这主要归功于MoS2@C特有的纳米片花状结构，有效缓解了Ga2O3在循环过程中的体积膨胀，进一步促进了电子转移和电化学反应活性。

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