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Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)4 下载免费PDF全文
Chunyan Wang 《中国物理 B》2022,31(6):66501-066501
The control of thermal expansion is essential in applications where thermal stability is required from fiber optics coatings, high performance fuel cell cathodes to tooth fillings. Negative thermal expansion (NTE) materials, although rare, are fundamental for this purpose. This work focuses on studying tetracyanidoborate salt CuB(CN)4, an interesting cubic-structure material that displays large isotropic NTE. A joint study of synchrotron x-ray diffraction, temperature-dependent Raman spectroscopy, and lattice dynamics calculations was conducted, showing that not only low-frequency optical modes (transverse thermal vibrations of N and C atoms) but also the acoustic modes (the vibrations of Cu atoms as a collective torsion of the neighboring atoms), contribute to NTE. As a result, new insights were gained into the NTE mechanism of CuB(CN)4 and related framework materials. 相似文献
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Negative thermal expansion and photoluminescence in solid solution(HfSc)_(0.83)W_(2.25)P_(0.83)O_(12-δ) 下载免费PDF全文
A solid solution of(HfSc)_(0.83)W_(2.25)P_(0.83)O_(12-δ)is synthesized by the high-temperature, solid-state reaction and fastquenching method. It is shown that it possesses an orthorhombic structure with space group Pmmm(47) and exhibits negative thermal expansion(NTE) property with low anisotropy in thermal expansion. The coefficients of thermal expansion(CTEs) for a, b, and c axes are-1.41 × 10~(-6) K~(-1),-2.23 × 10~(-6) K-1, and-1.87 × 10~(-6) K-1, respectively. This gives rise to volume and linear CTEs of-3.10 × 10-6 K-1 and-1.03 × 10-6 K-1, respectively. Besides, it exhibits also intense photoluminescence from 360 nm to about 600 nm. The mechanism of NTE and the correlation of the PL with axial thermal expansion property are discussed. 相似文献
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We have studied negative thermal expansion (NTE) compounds with chemical compositions of NX2O8 and NX2O7 (N=Zr, Hf and X=W, Mo, V) and M2O (M=Cu, Ag) using the techniques of inelastic neutron scattering and lattice dynamics. There is a large variation in the
negative thermal expansion coefficients of these compounds. The inelastic neutron scattering experiments have been carried
out using polycrystalline and single crystal samples at ambient pressure as well as at high pressures. Experimental data are
useful to confirm the predictions made from our lattice dynamical calculations as well as to check the quality of the interatomic
potentials developed by us. We have been able to successfully model the NTE behaviour of these compounds. Our studies show
that unusual phonon softening of low energy modes is able to account for NTE in these compounds.
相似文献
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负膨胀材料Zn(CN)_2和Cd(CN)_2的晶格振动分析 总被引:2,自引:2,他引:0
运用群论理论对负膨胀系数材料Zn(CN)2和Cd(CN)2的晶格振动进行了对称性分类,利用第一性原理密度泛函理论计算了它们布里渊区中心点的声子频率和Grüneisen参数,根据计算得到的各个模式所对应的本征矢对各个振动模式进行了指认,根据各模式Grüneisen参数讨论了负膨胀机理。在11个光学振动模式中,一个属于Zn/Cd原子的晶格振动模,位于223 cm-1/154 cm-1;5个属于C≡N刚性单元平移振动模;3个属于C≡N刚性单元天平动;2个属于C≡N刚性单元内振动。有7个振动模为拉曼活性,4个振动模为红外活性,两个振动模红外和拉曼均为非活性。C≡N刚性单元的3个低频平移振动模和全部天平动模的Grüneisen参数为负,对负热膨胀的产生有贡献,振动频率为47 cm-1的平移振动模具有最大的负Grüneisen参数,对负膨胀贡献最大。 相似文献
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Two different cubic structures of the negative thermal expansion (NTE) material zinc cyanide have been reported in the literature: one, an ordered structure (space group P4 3m) in which the ZnC4 tetrahedra are linked to neighbouring ZnN4 tetrahedra with CN bonds and vice versa, and the other, a disordered structure (space group Pn4 3m) where N and C sites are indistinguishable. Here, we present group theoretical analyses to classify the phonons of different symmetries in the two structures and report Raman and infrared spectroscopic studies to resolve the ambiguity about the structure. On the basis of the number of Raman and IR modes expected and observed, we conclude that the compound exists in a disordered structure. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
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Qilong Gao 《中国物理 B》2022,31(4):46501-046501
Exploring new abnormal thermal expansion materials is important to understand the nature of thermal expansion. Metal-organic framework (MOF) with unique structure flexibility is an ideal material to study the thermal expansion. This work adopts the high-resolution variable-temperature powder x-ray diffraction to investigate the structure and intrinsic thermal expansion in Sr-MOF ([Sr(DMPhH2IDC)2]n). It has the unique honeycomb structure with one-dimensional (1D) channels along the c-axis direction, the a-b plane displays layer structure. The thermal expansion behavior has strong relationship with the structure, ZTE appears in the a-b plane and large PTE along the c-axis direction. The possible mechanism is that the a/b layers have enough space for the transverse thermal vibration of polydentate ligands, while along the c-axis direction is not. This work not only reports one interesting zero thermal expansion material, but also provides new understanding for thermal expansion mechanism from the perspective of the structural model. 相似文献
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《Physics letters. A》2014,378(38-39):2906-2909
In negative thermal expansion (NTE) materials, rhombohedral TiF3 as a new member is predicted from first-principles calculation. The NTE behavior of rhombohedral TiF3 occurs at low temperatures. In our work, the NTE mechanism is elaborated in accordance with vibrational modes. It is confirmed that the rigid unit mode (RUM) of internal TiF6 octahedra in low-frequency optical range is most responsible for the NTE properties. 相似文献
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《中国物理 B》2021,30(5):56501-056501
Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here,the negative thermal expansion of Nb F_3 and Nb OF_2 was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation(QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in Nb OF_2, thus weakening the transverse vibration of F and O in Nb OF_2, compared with the case of Nb F_3.In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms.The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type. 相似文献
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Effects of Al particles and thin layer on thermal expansion and conductivity of Al-Y_2Mo_3O_(12) cermets 下载免费PDF全文
Low thermal expansion composites are difficult to obtain by using Al with larger positive thermal expansion coefficient(TEC) and the materials with smaller negative TECs. In this investigation, Y_2Mo_3O_(12) with larger negative TEC is used to combine with Al to obtain a low thermal expansion composite with high conductivity. The TEC of Al is reduced by 19%for a ratio Al:Y_2Mo_3O_(12) of 0.3118. When the mass ratio of Al:Y_2Mo_3O_(12) increases to 2.0000, the conductivity of the composite increases so much that a transformation from capacitance to pure resistance appears. The results suggest that Y_2Mo_3O_(12) plays a dominant role in the composite for low content of Al(presenting isolate particles), while the content of Al increases enough to contact each other, the composite presents mainly the property of Al. For the effect of high content Al, it is considered that Al is squeezed out of the cermets during the uniaxial pressure process to form a thin layer on the surface. 相似文献
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ZrW2O8 as the typical negative thermal expansion (NTE) material has attracted much attention for the potential applications in various fields such as tailored coefficient of thermal expansion (CTE) composites. The hexagonal ZrW2O8 (h-ZrW2O8), with the combination of ZrO2 and WO3 in a composite, was synthesized at a pressure of 2 GPa and the temperature between 600°C and 700°C. We found h-ZrW2O8 decomposes to ZrO2+WO3 oxides that start from 500°C and end at 800°C, and determined the CTE of h-ZrW2O8 is?16.3×10?6°C?1 in the temperature range from 150°C to 450°C. The results show that ZrW2O8 with a hexagonal structure is metastable and exhibits high NTE property like its cubic structure. 相似文献
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层状材料和超晶格结构为提高热电材料和隔热涂层提供了新的设计思路, 并成为最近的研究热点. 应用连续波动方程和线性阻尼理论, 本文研究了此类材料中的声子输运特性. 给出了在整个相空间里的界面调制和声子局域化效应, 得出了超晶格材料热导率的上极限和下极限; 同时, 分析表明界面锐化加强了声子带隙, 使得部分模态的声子局域化加强. 最后, 通过对石墨烯/氮化硼超晶格(G/hBN)和硅/锗超晶格的分子模拟(Si/Ge), 验证了该理论模型. 该方法适用于所有的层状材料和超晶格结构, 对此类新能源材料的设计提供了普适的设计思路. 相似文献
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采用水热合成法制备出Fe2(MoO4)3样品, 并用高温X-射线衍射、热重和差示扫描量热同步热分析仪对其进行表征, 发现样品在510 ℃附近发生低温单斜相和高温正交相之间的可逆相变, 且正交相表现出负膨胀特征. 采用第一性原理计算了正交相Fe2(MoO4)3 的原子、电子结构以及声子谱、声子态密度, 并和可获得的实验结果进行了系统的比较. 结果显示正交相Fe2(MoO4)3中MoO4四面体较之FeO6八面体具有更强的刚性. 发现最低频的光学支处具有最负的格林乃森(Grüneisen)系数, MoO4四面体和FeO6 八面体相连的桥氧原子的横向振动、FeO6八面体柔性扭曲转动以及MoO4四面体的刚性翻转共同导致了Fe2(MoO4)3负膨胀现象的发生. 相似文献
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Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations 下载免费PDF全文
The knowledge of interfacial thermal conductance (ITC) is key to understand thermal transport in nanostructures. The non-equilibrium molecular dynamics (NEMD) simulation is a useful tool to calculate the ITC. In this study, we investigate the impact of thermostat on the prediction of the ITC. The Langevin thermostat is found to result in larger ITC than the Nose-Hoover thermostat. In addition, the results from NEMD simulations with the Nose-Hoover thermostat exhibit strong size effect of thermal reservoirs. Detailed spectral heat flux decomposition and modal temperature calculation reveal that the acoustic phonons in hot and cold thermal reservoirs are of smaller temperature difference than optical phonons when using the Nose-Hoover thermostat, while phonons in the Langevin thermostat are of identical temperatures. Such a non-equilibrium state of phonons in the case of the Nose-Hoover thermostat reduces the heat flux of low-to-middle-frequency phonons. We also discuss how enlarging the reservoirs or adding an epitaxial rough wall to the reservoirs affects the predicted ITC, and find that these attempts could help to thermalize the phonons, but still underestimate the heat flux from low-frequency phonons. 相似文献
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Zhang Y Islam Z Ren Y Parilla PA Ahrenkiel SP Lee PL Mascarenhas A McNevin MJ Naumov I Fu HX Huang XY Li J 《Physical review letters》2007,99(21):215901
There are very few materials that exhibit zero thermal expansion (ZTE), and of these even fewer are appropriate for electronic and optoelectronic applications. We find that a multifunctional crystalline hybrid inorganic-organic semiconductor, beta-ZnTe(en)(0.5) (en denotes ethylenediamine), shows uniaxial ZTE in a very broad temperature range of 4-400 K, and concurrently possesses superior electronic and optical properties. The ZTE behavior is a result of compensation of contraction and expansion of different segments along the inorganic-organic stacking axis. This work suggests an alternative route to designing materials in a nanoscopic scale with ZTE or any desired positive or negative thermal expansion (PTE or NTE), which is supported by preliminary data for ZnTe(pda)(0.5) (pda denotes 1,3-propanediamine) with a larger molecule. 相似文献
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CO$lt;sub$gt;2$lt;/sub$gt;激光烧结合成负热膨胀材料Sc$lt;sub$gt;2$lt;/sub$gt;($lt;i$gt;M$lt;/i$gt;O$lt;sub$gt;4$lt;/sub$gt;)$lt;sub$gt;3$lt;/sub$gt;($lt;i$gt;M$lt;/i$gt;=W,Mo)及其拉曼光谱 下载免费PDF全文
用CO2激光烧结合成了负热膨胀材料Sc2(WO4)3和Sc2(MoO4)3. 实验表明, 激光合成负热膨胀材料Sc2(WO4)3和Sc2(MoO4)3属于快速合成技术, 合成一个样品的时间仅需几秒到十几秒, 具有快速凝固的特征; X射线衍射和拉曼光谱分析表明, 所合成的材料为正交相结构, 且具有较高的纯度; 变温拉曼光谱分析表明, 所合成的材料在室温以上没有相变, 但可能有微弱的吸水性; 在对Sc2O3, MoO3, WO3, Sc2(MoO4)3和Sc2(WO4)3拉曼光谱分析的基础上, 给出了激光光子能量及原料和合成产物的声子能级图, 分析了激光烧结合成的机理. 激光光子能量转化为激发声子的能量是光热转化的主要通道, 原料在熔池中反应并快速凝固形成最终产物.
关键词:
负热膨胀材料
合成
激光烧结
拉曼光谱 相似文献
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Near-zero thermal expansion of In_(2(1-x))(HfMg)_xMo_3O_(12) with tailored phase transition 下载免费PDF全文
Solid solutions of In_(2(1-x)(HfMg)_xMo_3O_(12) are synthesized by solid state reaction with the aim to reduce the phase transition temperature of In_2Mo_3O_(12) and improve its thermal expansion property.The effects of(HfMg)~(6+) incorporation on the phase transition and thermal expansion are investigated.It is shown that the monoclinic-to-orthorhombic phase transition temperature obviously decreases and the coefficient of thermal expansion(CTE) of the orthorhombic becomes less negative and approaches to zero with increasing the content of(HfMg)~(6+).A near zero thermal expansion covering the case at room temperature(RT) is achieved for the solid solutions with x ≥ 0.85,implying potential applications of this material in many fields. 相似文献
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