Chemical Physics最新文献_第9页

Polymorphic behavior in isoniazid-4-hydroxybenzoic acid hydrated cocrystals: A combined terahertz, Raman vibrational spectroscopy, and DFT analysis 异烟肼-4-羟基苯甲酸水合共晶的多态行为：结合太赫兹，拉曼振动光谱和DFT分析

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-30 DOI: 10.1016/j.chemphys.2025.112999

Qiuhui Zhao , Yaqi Jing , Jiale Zhang , Jiadan Xue , Jianjun Liu , Jianyuan Qin , Zhi Hong , Yong Du

Isoniazid (INH), a frontline anti-tuberculosis drug, faces rising resistance and hepatotoxicity, motivating crystal-engineering approaches. The INH-4-hydroxybenzoic acid (INH-HBA) cocrystal shows multiple polymorphs, its hydrate exists in two forms whose lattice water markedly alters hydrogen-bond topology and molecular packing. We combined terahertz time-domain spectroscopy (THz-TDS) and FT-Raman spectroscopy with periodic solid-state DFT and potential energy distribution (PED) analysis to assign vibrational modes and link spectral features to structural motifs. Hirshfeld surface analysis indicates form I is dominated by multi-directional OH...N contacts and an

R_{2}^{2} (8)

NH...O synthon that yields parallel layered packing. By contrast, form II uses lattice water to bridge OH...O/NH...O interactions and weak CH...O contacts, producing a cross-stacked three-dimensional network lacking

R_{2}^{2} (8)

dimers. Observed spectral differences are attributed to these distinct intermolecular interactions and associated vibrations. By integrating experimental and theoretical data, this study provides spectroscopic-structural insights into INH-HBA hydrate polymorphism, offering a foundation for pharmaceutical cocrystal identification and design.

异烟肼（INH）是一线抗结核药物，面临着日益增长的耐药性和肝毒性，这促使晶体工程方法的发展。羟基苯甲酸（INH-4-hydroxybenzoic acid, INH-HBA）共晶具有多种形态，其水合物以两种形式存在，晶格水显著改变了氢键拓扑结构和分子排列。我们将太赫兹时域光谱（THz-TDS）和ft -拉曼光谱与周期性固态DFT和势能分布（PED）分析相结合，以确定振动模式并将光谱特征与结构基元联系起来。Hirshfeld表面分析表明，形态I以多向OH为主。N个触点和一个R22(8) NH…O生成平行分层包装的合成程序。相比之下，形式II使用晶格水桥接OH…O/NH…O相互作用和弱CH…O触点，产生缺乏R22(8)二聚体的交叉堆叠三维网络。观察到的光谱差异归因于这些不同的分子间相互作用和相关的振动。本研究结合实验和理论数据，对INH-HBA水合物的多态性进行了光谱-结构分析，为药物共晶鉴定和设计提供了基础。

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引用次数: 0

Molecular dynamics investigation of interfacial thermal transport for enhanced heat transfer in Al–Cu/H2O hybrid Nanofluids Al-Cu /H2O杂化纳米流体界面热传递的分子动力学研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-30 DOI: 10.1016/j.chemphys.2025.113006

Guili He , Zhumei Luo , Chenghang Li , Shan Qing , Jing Zhang , Xiaohui Zhang

This study employs molecular dynamics (MD) simulations performed in LAMMPS to elucidate the microscopic mechanisms governing enhanced heat transfer in Al-Cu/H₂O hybrid nanofluids. Compared with Al/H₂O nanofluids, hybrid systems with optimized mixing ratios exhibit a 41.9 % improvement in thermal conductivity, while maintaining stable viscosity and a high specific heat capacity. Structural analysis reveals that sheet-like nanoparticles at an Al: Cu ratio of 40:60 form dense, solid-like interfacial nanolayers (RDF peak = 1.391) and promote molecular mobility by 10.29 %, demonstrating a synergistic coupling between interfacial ordering and molecular perturbation that jointly facilitates nanoscale heat transport. The phonon density of states analysis further indicates that low-frequency vibrational coupling between hydrogen bond dynamics and nanoparticle lattice modes dominates interfacial energy transfer. These findings elucidate the molecular origins of thermal enhancement and highlight the potential of hybrid nanofluids for efficient microchannel cooling, thereby bridging experimental advances with molecular-level understanding.

本研究在LAMMPS中进行了分子动力学（MD）模拟，以阐明Al-Cu/H₂O混合纳米流体中强化传热的微观机制。与Al/ h2o纳米流体相比，混合比例优化后的混合体系导热系数提高了41.9%，同时保持了稳定的粘度和较高的比热容。结构分析表明，Al: Cu比为40:60时，片状纳米颗粒形成致密的固体状界面纳米层（RDF峰= 1.391），使分子迁移率提高了10.29%，表明界面有序和分子扰动之间存在协同耦合，共同促进了纳米尺度的热传递。声子态密度分析进一步表明，氢键动力学和纳米粒子晶格模式之间的低频振动耦合主导了界面能量传递。这些发现阐明了热增强的分子起源，并强调了混合纳米流体在高效微通道冷却方面的潜力，从而将实验进展与分子水平的理解联系起来。

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引用次数: 0

Urchin-like cl-doped NiCo bimetallic fluorides for high-performance asymmetric supercapacitors 用于高性能非对称超级电容器的海胆样cl掺杂NiCo双金属氟化物

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-29 DOI: 10.1016/j.chemphys.2025.113002

Feng Guo , BianTao Wu , YanXin Yang , ZhangSheng Liu , PeiZhong Feng

Cl-doped NiCo bimetallic fluorides are fabricated via a solvothermal process and subsequent fluoridization. During the fluoridization, the flower-like precursor NiCo-Cl layered double hydroxide (LDH) tends to be transformed into urchin-like morphology. As-obtained (Ni,Co)(F_1-xCl_x)₂ samples (NCFC-x, x = 0, 10, 15, 20 and 25) exhibit excellent electrochemical performance, among which NCFC-20 provides the highest specific capacitance of 2569 F g⁻¹ at a current density of 2 A g⁻¹ and remarkable cycling stability of 79.0 % capacity retention after 7000 cycles. Correspondingly, the assembled NCFC-20//active carbon asymmetric supercapacitor delivers a high energy density (37.3 Wh kg⁻¹) at a power density of 850 W kg⁻¹ and outstanding cycling stability of 88.7 % capacity retention after 6000 cycles. The superior electrochemical performance of NCFC-20 can be attributed to the synergistic effect of typical urchin-like structure and Cl ion doping. Such a material shows an enormous potential for applications in high-performance supercapacitor.

采用溶剂热法和随后的氟化法制备了掺杂cl的NiCo双金属氟化物。在氟化过程中，花状前体NiCo-Cl层状双氢氧化物（LDH）倾向于转变为海胆状形态。所得（Ni,Co）（F1-xClx）2样品（NCFC-x, x = 0, 10, 15, 20和25）表现出优异的电化学性能，其中NCFC-20在电流密度为2 a g−1时的最高比电容为2569 F g−1，循环7000次后的循环稳定性为79.0%。相应的，组装的NCFC-20//活性炭不对称超级电容器在850 W kg - 1的功率密度下具有较高的能量密度（37.3 Wh kg - 1），并且在6000次循环后具有88.7%的容量保持率。NCFC-20优异的电化学性能可归因于典型的胆状结构和Cl离子掺杂的协同作用。这种材料在高性能超级电容器中显示出巨大的应用潜力。

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引用次数: 0

High-throughput screening of full Heusler alloys (X₂YZ) for advanced permanent magnets: computational insights 用于先进永磁体的全Heusler合金（X₂YZ）的高通量筛选：计算见解

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-28 DOI: 10.1016/j.chemphys.2025.113001

Mais Khazaleh, Bilal Aladerah, Abdalla Obeidat

In this study, we employed Density Functional Theory (DFT) combined with high-throughput computational screening to explore the magnetic and structural properties of full Heusler alloys with the general formula X₂YZ, aiming to identify promising candidates for rare-earth-free permanent magnet applications. A total of 360 distinct compounds were generated using 3d transition metals for X and Y, and main group elements for Z. After the initial filtration based on thermodynamic preference for tetragonal symmetry, 41 compounds were retained for further investigation. Among these, three compounds, Co₂CrGe, Co₂CrSi, and Co₂FeGa, exhibited saturation magnetization values greater than 0.5 T. Dynamical stability revealed that Co₂CrGe and Co₂FeGa are dynamically stable, while Co₂CrSi was excluded from further analysis. Magnetocrystalline anisotropy energy (MCA) calculations yielded values of 2.4 MJ/m³ for Co₂CrGe and 3.1 MJ/m³ for Co₂FeGa, corresponding to high anisotropy fields (

H_{a}

) of 9.4 and 9.8 MA/m, respectively. Furthermore, Monte Carlo simulations revealed Curie temperatures (

T_{c}

) of 418 K for Co₂CrGe and 654 K for Co₂FeGa. These findings underscore the potential of Co₂CrGe and Co₂FeGa as high-performance, rare-earth-free permanent magnets. Our work demonstrates the power of high-throughput DFT-based screening to accelerate the discovery of novel magnetic materials with targeted functional properties.

在这项研究中，我们采用密度泛函理论（DFT）结合高通量计算筛选来探索具有通式X₂YZ的全Heusler合金的磁性和结构特性，旨在确定无稀土永磁应用的有前途的候选材料。X和Y的三维过渡金属和z的主族元素共生成了360个不同的化合物。根据对四方对称的热力学偏好进行初步过滤后，保留了41个化合物供进一步研究。其中Co2CrGe、Co2CrSi和Co2FeGa三种化合物的饱和磁化值均大于0.5 t，动态稳定性表明Co2CrGe和Co2FeGa是动态稳定的，而Co2CrSi被排除在进一步的分析之外。Co2CrGe的磁晶各向异性能（MCA）计算结果为2.4 MJ/m3， Co2FeGa为3.1 MJ/m3，对应于高各向异性场（Ha）分别为9.4和9.8 MA/m。此外，蒙特卡罗模拟显示Co2CrGe的居里温度（Tc）为418 K， Co2FeGa的居里温度（Tc）为654k。这些发现强调了Co2CrGe和Co2FeGa作为高性能、无稀土永磁体的潜力。我们的工作证明了基于dft的高通量筛选在加速发现具有目标功能特性的新型磁性材料方面的力量。

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引用次数: 0

Photodissociation and proton transfer dynamics in thymine cluster cations: A TOF mass spectrometry and ADMP simulation study 胸腺嘧啶簇阳离子的光解离和质子转移动力学：TOF质谱和ADMP模拟研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-28 DOI: 10.1016/j.chemphys.2025.112994

Md. Alauddin , Seung Min Park

This research examines the photodissociation dynamics of thymine cluster cations (dimers to tetramers) under various laser wavelengths using TOF mass spectrometry and computational simulations. Protonated thymine (TH⁺) emerges as the primary fragment, driven by intradimer proton transfer (IPT) in the excited neutral or ionic states. Fragmentation pathways vary with cluster size and excitation energy, with larger clusters showing lower intensity in dissociation. Computational results confirm IPT as a stabilizing mechanism in dimers. Atom-centered Density Matrix Propagation (ADMP) simulations reveal that hydrogen bonds remain stable up to 400 fs, with IPT and structural fluctuations occurring within the first 200 fs, indicating rapid intracluster dynamics.

本研究利用TOF质谱和计算模拟研究了胸腺嘧啶簇阳离子（二聚体到四聚体）在不同激光波长下的光解动力学。质子化胸腺嘧啶（TH+）作为主要片段出现，在激发中性或离子状态下由内聚体质子转移（IPT）驱动。破碎途径随团簇大小和激发能的不同而不同，团簇越大，解离强度越低。计算结果证实了IPT在二聚体中的稳定机制。原子中心密度矩阵传播（ADMP）模拟表明，氢键在400秒内保持稳定，在前200秒内发生IPT和结构波动，表明快速的簇内动力学。

引用次数: 0

DFT investigation of band gap and conductivity in pristine and doped Polyacetylene oligomers: A new extrapolation approach 原始和掺杂聚乙炔低聚物带隙和电导率的DFT研究：一种新的外推方法

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-28 DOI: 10.1016/j.chemphys.2025.113004

Igor S. Kovalev , Alexander S. Novikov , Grigory V. Zyryanov

The electronic properties of polyacetylene (PA) isomers and their doped derivatives were investigated using density functional theory (DFT) at the PM3/B3LYP/def2-TZVP level. By studying a series of oligomers with increasing conjugation length, we determined the asymptotic band gaps to be 1.26 eV for trans-PA and 2.01 eV for cis-PA, rationalizing the higher conductivity of the trans-isomer. A novel nonlinear extrapolation method was developed to accurately predict the band gap of the infinite polymer from a minimal set of oligomer calculations. Furthermore, we demonstrate a dramatic band gap reduction—up to 97 %—upon p-doping via oxidation or bromination, and n-doping via deprotonation or reduction, confirming the transition to a metal-like state. The insulating nature of polytetrafluoroethylene (PTFE) was concurrently verified. Our findings provide a robust computational framework for screening optimal dopants to maximize PA conductivity.

利用密度泛函理论（DFT）研究了聚乙炔（PA）异构体及其掺杂衍生物在PM3/B3LYP/def2-TZVP能级上的电子性质。通过研究一系列共轭长度增加的低聚物，我们确定了反式pa的渐近带隙为1.26 eV，顺式pa的渐近带隙为2.01 eV，从而合理地解释了反式异构体的高导电性。提出了一种新颖的非线性外推方法，可以从最小的低聚物计算集中准确预测无限聚合物的带隙。此外，我们证明了通过氧化或溴化掺杂p-和通过去质子化或还原掺杂n-后，带隙减少了97%，证实了向类金属态的转变。同时验证了聚四氟乙烯（PTFE）的绝缘性能。我们的研究结果为筛选最佳掺杂剂以最大化PA电导率提供了一个强大的计算框架。

引用次数: 0

Host-guest combination of chemical warfare agents with cucurbit[7]Uril: a theoretical investigation 化学战剂与葫芦b[7]Uril的主客体组合：理论研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-28 DOI: 10.1016/j.chemphys.2025.112998

Areeg Sajjad , Abdualziz Alsharif , Sehrish Sarfaraz , Mubeen Naz , Muhammad Yar , Khurshid Ayub , Mohamed Mohamed Soliman , Ahmed Gaber

The host-guest chemistry of cucurbit[7]uril with toxic G-series chemical warfare agents (CWAs), including Tabun, Sarin, and Cyclosarin is discussed in this study to investigate sensing potential of CB[7] for these CWA’s. Thermodynamic stability of these complexes ranges from −37.54 to −47.55 kcal/mol, with cyclosarin (GF) displaying the most favorable binding with CB[7]. These interactions of cyclosarin with CB[7] are also supported by NCI/RDG, QTAIM, and EDA analyses. NBO analysis indicates that GB@CB[7] has the highest charge transfer (−0.997 e^-) compared to GA@CB[7] and GF@CB[7], which is further supported by the electron density difference analysis. The significant reduction in the energy gap of GF@CB[7] (1.08 eV), as compared to the bare CB[7] surface, enhances the conductivity and selectivity of CB[7] for cyclosarin. The results of current research will be of great value to the experimental researchers, and will help them to develop new sensors to identify toxic substances.

本研究讨论了葫芦[7]与有毒g系列化学战剂（CWAs）（包括塔本、沙林和环沙林）的主客体化学反应，以研究CB[7]对这些CWA的感应潜力。这些配合物的热力学稳定性在−37.54 ~−47.55 kcal/mol之间，其中环沙林（GF）与CB[7]的结合最有利。NCI/RDG、QTAIM和EDA分析也支持环沙林与CB[7]的相互作用。NBO分析表明，与GA@CB[7]和GF@CB[7]相比，GB@CB[7]具有最高的电荷转移（−0.997 e-），电子密度差分析进一步支持了这一结论。与CB[7]表面相比，GF@CB[7]的能隙（1.08 eV）显著减小，增强了CB[7]对环沙林的电导率和选择性。目前的研究结果将对实验研究人员有很大的价值，并将帮助他们开发新的传感器来识别有毒物质。

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引用次数: 0

Unraveling the correlation between complex phase transitions and tunable electrocaloric responses via constructing near polymorphic phase boundaries in multi-parameter phase diagrams 通过在多参数相图中构建近多晶相边界来揭示复杂相变与可调电热响应之间的关系

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-28 DOI: 10.1016/j.chemphys.2025.113000

Xiancheng Zhang , Feng Zhang , Jianting Li , Fang Cao , Yimeng Tang , Yaodong Yang , Yang Bai , Wei-Feng Rao

Ferroelectric materials near polymorphic phase boundaries (PPBs) exhibit rich phase transitions, yet the relationship between multi-parameter coupling and electrocaloric (EC) effects remains unclear. Here, the multi-parameter phase diagrams for BaTi_1-xSn_xO₃ incorporating composition, temperature, and electric field orientation are constructed using a Landau phenomenological approach. It is revealed that when the low-temperature phase possesses a higher polarization component along the electric field orientation, the field induces a high-to-low temperature phase transition, resulting in a positive-slope phase boundary in the electric field-temperature phase diagram. Conversely, if the high-temperature phase exhibits a higher polarization component along the field orientation, the field drives a low-to-high temperature phase transition, corresponding to a negative-slope boundary. Transitions across positive-slope boundaries are accompanied by a field-induced reduction in entropy, yielding a positive EC effect, whereas those across negative-slope boundaries involve a field-induced entropy increase, leading to a negative EC effect. Notably, EC behaviors at multiphase critical points (x = 0.11) are identified as synergistic superposition effects of rhombohedral-orthorhombic-tetragonal-cubic multistage phase transitions. This work establishes a multi-parameter thermodynamic framework for deciphering and tailoring tunable EC properties via phase-boundary engineering.

在多晶相边界（PPBs）附近的铁电材料表现出丰富的相变，但多参数耦合与电热效应之间的关系尚不清楚。本文采用朗道现象学方法构建了BaTi1-xSnxO3的含成分、温度和电场取向的多参数相图。结果表明，当低温相沿电场方向具有较高的极化分量时，电场诱发高低温相变，导致电场-温度相图中出现正斜率相边界。相反，如果高温相沿场方向呈现较高的极化分量，则场驱动低温相向高温相转变，对应于负斜率边界。跨越正斜率边界的过渡伴随着场诱导的熵减少，产生正的电导率效应，而跨越负斜率边界的过渡涉及场诱导的熵增加，导致负的电导率效应。值得注意的是，多相临界点（x = 0.11）的EC行为被确定为菱形-正交-四方-立方多级相变的协同叠加效应。这项工作建立了一个多参数热力学框架，用于通过相边界工程来解码和剪裁可调谐的电子传输特性。

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引用次数: 0

Biosorption of Lead (II) and cadmium (II) ions from aqueous solution by buckwheat (Fagopyrum Esculentum) hulls biosorbent: kinetic, equilibrium and thermodynamic studies 荞麦壳生物吸附剂对铅（II）和镉（II）离子的生物吸附：动力学、平衡和热力学研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-27 DOI: 10.1016/j.chemphys.2025.112997

Tayyab Tahir , Rūta Druteikienė , Zita Žukauskaitė , Jūratė Vaičiūnienė , Aušra Selskienė , Ilja Ignatjev , Muhammad Adnan

In this study buckwheat hull was used as an efficient, cheap and environmentally safe for the removal of Pb(II) and Cd(II) from an aqueous solution through optimizing various experimental parameters such as temperature (25–50 °C), solution pH (2–6 for Pb(II) and 2–7 for Cd(II)), amount of buckwheat hulls (0.1–0.35 g), initial Pb(II) and Cd(II) concentration (5–400 mg L⁻¹) and contact time (30–1440 min). SEM, FTIR, EDX, and pH_pzc measurements were used to analyze buckwheat hulls before and after biosorption. Kinetic data fitted best to the pseudo-second-order model due to higher values of R² (R²_Pb(II) = 0.999 and R²_Cd(II) = 0.999). Equilibrium data matched the Langmuir model, yielding sorption capacities of 87.72 mg·g⁻¹ for Pb(II) and 23.2 mg·g⁻¹ for Cd(II), indicating monolayer adsorption. Analysis of thermodynamic parameters, revealed the non-spontaneous and exothermic characteristics of the removal of Pb(II) and Cd(II) by buckwheat hulls.

本研究通过优化温度（25-50℃）、溶液pH （Pb（II）为2-6、Cd（II）为2-7）、荞麦壳用量（0.1-0.35 g）、初始Pb（II）和Cd（II）浓度（5-400 mg L−1）和接触时间（30-1440 min）等实验参数，将荞麦壳作为高效、廉价、环保的水溶液中Pb（II）和Cd（II）的脱除剂。利用扫描电镜（SEM）、红外光谱（FTIR）、EDX和pHpzc等测量方法对生物吸附前后的荞麦壳进行了分析。由于R2较高(R2Pb(II) = 0.999, R2Cd(II) = 0.999)，动力学数据最符合伪二阶模型。平衡数据符合Langmuir模型，Pb（II）的吸附量为87.72 mg·g−1,Cd（II）的吸附量为23.2 mg·g−1，表明其为单层吸附。热力学参数分析揭示了荞麦壳去除Pb（II）和Cd（II）的非自发和放热特性。

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引用次数: 0

First-principles study of ga-doped γ-TiAl intermetallic compound ga掺杂γ-TiAl金属间化合物的第一性原理研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-10-25 DOI: 10.1016/j.chemphys.2025.112979

Hongsheng Zhao , Yuhao Chen , Bingyin Feng , Xubiao Wang , Xiliang Zhang , Qian Yang , Jing Zhao , Yinfeng Li , Yanhui Wang

TiAl-based alloys show great potential for aerospace and automotive applications but are limited by room-temperature brittleness and insufficient high-temperature strength. This study employs first-principles calculations to systematically investigate the effects of Ga doping at different sites (Ti substitution, Al substitution, and interstitial positions) on the structural, electronic, thermodynamic, and mechanical properties of γ-TiAl alloys. Results reveal that Ti-site substitution induces in-plane lattice contraction with c-axis expansion, while interstitial doping causes significant volumetric expansion. Electronic structure analysis shows that interstitial doping increases the density of states near the Fermi level, enhancing electron mobility, whereas Ti-site substitution strengthens bonding through enhanced d-d orbital hybridization. Al-site substitution exhibits the lowest thermal expansion coefficient (18 % reduction at 300 K), improving dimensional stability, while Ti-site substitution displays higher work functions (4.05–4.15 eV), suggesting better corrosion resistance. Mechanical properties are optimized at 0.03 % Ga concentration, at which the elastic modulus peaks at 194.48 GPa and the Pugh ratio (B/G = 1.75) indicates improved ductility. However, higher concentrations (≥0.04 %) lead to hardness reduction and increased elastic anisotropy. This work provides theoretical insights for optimizing TiAl alloys through controlled Ga doping strategies.

钛基合金在航空航天和汽车应用方面显示出巨大的潜力，但受到室温脆性和高温强度不足的限制。本研究采用第一性原理计算系统地研究了不同位置（Ti取代、Al取代和间隙位置）Ga掺杂对γ-TiAl合金结构、电子、热力学和力学性能的影响。结果表明，钛位取代引起平面内晶格收缩并伴有c轴膨胀，而间隙掺杂引起明显的体积膨胀。电子结构分析表明，间隙掺杂增加了费米能级附近的态密度，增强了电子迁移率，而钛位取代通过增强d-d轨道杂化增强了键合。al -取代表现出最低的热膨胀系数（在300 K时降低18%），提高了尺寸稳定性，而ti -取代表现出更高的功函数（4.05-4.15 eV），表明具有更好的耐腐蚀性。当Ga浓度为0.03%时，合金的力学性能得到优化，弹性模量峰值为194.48 GPa， Pugh比（B/G = 1.75）表明合金的延性得到改善。然而，较高的浓度（≥0.04%）会导致硬度降低和弹性各向异性增加。这项工作为通过控制Ga掺杂策略优化TiAl合金提供了理论见解。

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引用次数: 0