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1.
The Zr_(0.5)Hf_(0.5)VPO_7 is successfully synthesized by the solid-state method with near-zero thermal expansion. Powder x-ray diffraction(XRD), Raman spectroscopy, thermal dilatometry, and scanning electron microscopy(SEM) are used to investigate the structure, the phase transition, and the coefficient of thermal expansion(CTE) of Zr_(0.5)Hf_(0.5)VPO_7. The investigation results show that the samples are of the single cubic type with a space group of Pa3ˉ at room temperature(RT).It can be inferred that the superstructure is transformed from the 3 × 3 × 3 superstructure to the 1 × 1 × 1 ideal crystal in a temperature range between 310 K and 323 K. The CTE is measured by a dilatometer to be 0.59 × 10~(-6) K~(-1)(310 K–673 K). The values of intrinsic(XRD) and extrinsic(dilatometric) thermal expansion are both near zero. The results show that Zr_(0.5)Hf_(0.5)VPO_7 has near-zero thermal expansion behavior over a wide temperature range.  相似文献   

2.
陈东  余本海 《中国物理 B》2013,22(2):23104-023104
The equilibrium crystal structures,lattice parameters,elastic constants,and elastic moduli of the polymorphs α-,β-,and γ-Si3N4,have been calculated by first-principles method.β-Si3N4 is ductile in nature and has an ionic bonding.γSi3N4 is found to be a brittle material and has covalent chemical bonds,especially at high pressures.The phase boundary of the β→γ transition is obtained and a positive slope is found.This indicates that at higher temperatures it requires higher pressures to synthesize γ-Si3N4.On the other hand,the α→γ phase boundary can be described as P = 14.37198+ 3.27 × 10?3T-7.83911 × 10?7T2-3.13552 × 10?10T3.The phase transition from α-to γ-Si3N4 occurs at 16.1 GPa and 1700 K.Then,the dependencies of bulk modulus,heat capacity,and thermal expansion on the pressure P are obtained in the ranges of 0 GPa-30 GPa and 0 K-2000 K.Significant features in these properties are observed at high temperatures.It turns out that the thermal expansion of γ-Si3N4 is larger than that of α-Si3N4 over wide pressure and temperature ranges.The evolutions of the heat capacity with temperature for the Si3N4 polymorphs are close to each other,which are important for possible applications of Si3N4.  相似文献   

3.
The hydrostatic pressure is expected to be an effective knob to tune the magnetostructural phase transitions of hexagonal MM'X alloys(M and M' denote transition metals and X represents main group elements).We perform magnetization measurements under hydrostatic pressure on an MM'X martensitic MnNi_(0.77)Fe_(0.23)Ge alloy.The magnetostructural transition temperature can be efficiently tuned to lower temperatures by applying moderate pressures,with a giant shift rate of-151 K/GPa.A temperature span of 30 K is obtained under the pressure,within which a large magnetic entropy change of-23 J·kg~(-1)K~(-1) in a field change of 5 T is induced by the mechanical energy gain due to the large volume change.Meanwhile,a decoupling of structural and magnetic transitions is observed at low temperatures when the martensitic transition temperature is lower than the Curie temperature.These results show a multi-parameter tunable caloric effect that benefits the solid-state cooling.  相似文献   

4.
The structural characteristics of the critically rotating accretor in binaries are investigated during rapid mass transfer.It is found that the accretor is subjected to periodic pulsation due to accretions and rejections of mass and angular momentum.The gainer attempts to attain both hydrostatic and thermal balances.This physical process can cause the thermal structure of the accreting star to fluctuate with a period of ~ 0.19 y.Stellar wind can be enhanced by a factor of ~1.25 × 10~4 when the accretor approaches break-down velocity.Surface entropy and density decrease with the increase of the stellar radius due to the fact that rapid rotation leads to a reduction in the number density and surface temperature.The rotational energy has the same trend as stellar radius due to stellar expansion.Surface opacity which is extremely sensitive to surface temperature has an opposite trend to stellar radius.Moreover,the rate of nuclear energy must be adjusted due to mass removal or accretion at the stellar surface.  相似文献   

5.
缪婷婷  宋梦譞  马维刚  张兴 《中国物理 B》2011,20(5):56501-056501
Carbon nanotube bundles are promising thermal interfacial materials due to their excellent thermal and mechanical characteristics.In this study,the phonon dispersion relations and density of states of the single-wall carbon nanotube bundles are calculated by using the force constant model.The calculation results show that the inter-tube interaction leads to a significant frequency raise of the low frequency modes.To verify the applied calculation method,the specific heat of a single single-wall carbon nanotube is calculated first based on the obtained phonon dispersion relations and the results coincide well with the experimental data.Moreover,the specific heat of the bundles is calculated and exhibits a slight reduction at low temperatures in comparison with that of the single tube.The thermal conductivity of the bundles at low temperatures is calculated by using the ballistic transport model.The calculation results indicate that the inter-tube interaction,i.e.van der Waals interaction,hinders heat transfer and cannot be neglected at extremely low temperatures.For(5,5) bundles,the relative difference of the thermal conductivity caused by ignoring inter-tube effect reaches the maximum value of 26% around 17 K,which indicates the significant inter-tube interaction effect on the thermal conductivity at low temperatures.  相似文献   

6.
《中国物理快报》2002,19(9):1356-1358
The luminescence properties of doped organic electroluminescent devices are explained by means of a Hamiltonian model.The results show that there is a corresponding relation between the amount of transferred charge and the change of the energy originating from charge transfer,and the relation can be influenced by dopant concentration.As the amountof transferred charge increases,the total energy decreases and the luminescence intensity increases.Therefore,we deduce that the energy transfer from guest to host may be derived from the charge transfer.For a given organic electroluminescent device,the maximum value of the conductivity can be observed in a specific dopant concentration.The calculated results show that the greater the transferred charges,the higher the conductivities in doped organic electroluminescent devices.The results agree basically with experimental results.  相似文献   

7.
Magnetic transitions and magnetoresistance of HfFe6Ge6-type Y1-xDyxMn6Sn6 (x=0.2 and 0.3) have been investigated in the temperature range of 5-380K. It was found that the strong exchange interaction between the Dy and Mn sublattices results in incomplete ferromagnetism at low temperatures. At higher temperatures, the metamagnetic transition from an antiferromagnetic state to a ferrimagnetic state can be induced by a fairly small threshold field or by increasing temperature. The magnetic transition is accompanied by a large magnetoresistance effect of about -29% and -16% at 5K for x=0.2 and 0.3, respectively.  相似文献   

8.
In this paper, we demonstrate that thermal stress is the main mechanism in the process of paint removal by Q-switched Nd:YAG laser (λ = 1064 nm, τ = 10 ns). A theoretical model ofpaint removal by short-pulse laser is established from the perspective of thermal stress. Thermal stress is generated by thermal expansion, and the temperatures of different samples are calculated according to the one-dimensional (1D) heat conduction equation. The theoretical cleaning threshold can be obtained by comparing thermal stress with the adhesion of paint, and the theoretical damage threshold is obtained by calculating the temperature. Moreover, the theoretical calculations are verified by experimental results. It is shown that the thermal stress model of the laser cleaning is very useful to choose the appropriate laser fluence in the practical applications of paint removal by Q-switched Nd: YAG laser because our model can validly balance the efficiency of laser cleaning and the safety of the substrate.  相似文献   

9.
By combining temperature-dependent x-ray diffraction(XRD) with temperature-dependent Raman scattering, we have characterized the structural transitions and lattice dynamics of the hybrid organic–inorganic perovskite CH_3NH_3PbI_3.The XRD measurements cover distinct phases between 15 K and 370 K and demonstrate a general positive thermal expansion.Clear anomalies are found around the transition temperatures.The temperature evolution of the lattice constants reveals that the transition at 160 K/330 K is of the first-/second-order type.Raman measurements uncover three strong lowfrequency modes, which can be ascribed to the vibration of the Pb/I atoms.The temperature evolution of the modes clearly catches these transitions at 160 K and 330 K, and confirms the transition types, which are exactly consistent with the XRD results.The present study may set an experimental basis to understand the high conversion efficiency in methylammonium lead iodide.  相似文献   

10.
2H-and 1T′-phase monolayer MoTe_2 films on highly oriented pyrolytic graphite are studied using scanning tunneling microscopy and spectroscopy(STM/STS).The phase transition of MoTe_2 can be controlled by a postgrowth annealing process,and the intermediate state during the phase transition is directly observed by STM.For 2H-MoTe2,inversion domain boundaries are presented as bright lines at high sample bias,but as dark lines at lower sample bias.The dI/dV mappings reveal the distinct distributions of electronic states between domain boundaries and interiors of domains.It sihould be noted that a 2×2 periodic structure is clearlfy discernable inside the domains,where the STS measurement shows a small dip of size~150 meV at the vicinity of the Fermi level,indicating that the 2×2 periodic structure may be an incommensurate charge density wave.Moreover,a4×4 periodic structure appears in 2H-MoTe_2 grown at a higher substrate temperature.  相似文献   

11.
The alpha and beta modifications of quartz and cristobalite silica have been successfully simulated using molecular dynamics simulations based on a single parametrization of a charge transfer three-body potential. The simulated alpha forms exhibit positive thermal expansion; it is almost zero for beta cristobalite up to 1500 K and slightly negative at higher temperatures, while a negative thermal expansion of beta quartz is observed immediately above the alpha-to-beta transition. A detailed analysis of atomic trajectories reveals that the origin of negative thermal expansion in the high-temperature beta forms of silica is a gradual reactivation of the same displacement mode that underlies the transformation between the alpha and beta modifications.  相似文献   

12.
The thermal expansion against temperature of ZnS, ZnSe and ZnTe is studied theoretically using the experimental pressure dependence of elastic stiffness constants and phonon frequencies. The mode Grüneisen parameters obtained from the high pressure effect on the one- and two- phonon Raman spectra at the metallic transition pressure by Weinstein are used originally, but do not reproduce the experimental linear expansion coefficient at high temperatures. The contributions from optical modes with large phonon frequency are important to the thermal expansion at high temperatures, and a set of mode Grüneisen parameters, which bring good agreement with the observed linear expansion coefficient not only at low temperatures, but also at high temperatures, are obtained. Then, the phonon dispersion curves of ZnS, ZnSe and ZnTe at their metallic transition pressures are quantitatively shown.  相似文献   

13.
The thermal expansion of GaP is estimated theoretically as a function of temperature using the experimental pressure dependence of elastic stiffness constants and phonon frequencies. The numerical values of the linear expansion coefficient and the Grüneisen constant do not become negative at low temperatures, contrary to other tetrahedrally bonded covalent solids. This positive thermal expansion of GaP at low temperatures is closely connected with the small values of the transverse acoustical mode Grüneisen parameter and with the large value of the metallic phase transition pressure from the linear correlation obtained by Weinstein.  相似文献   

14.
A systematic ab initio molecular dynamics study was carried out to identify valence electron concentration and size induced changes on structure, elastic and magnetic properties for Co(43)Fe(20)Ta(5.5)X(31.5) (X=B, Si, P, S). Short range order, charge transfer and the bonding nature are analyzed by means of density of states, Bader decomposition and pair distribution function analysis. A clear trend of a decrease in density and bulk modulus as well as a weaker cohesion was observed as the valence electron concentration is increased by replacing B with Si and further with P and S. These changes may be understood based on increased interatomic distances, variations in coordination numbers and the electronic structure changes; as the valence electron concentration of X is increased the X bonding becomes more ionic, which disrupts the overall metallic interactions, leading to lower cohesion and stiffness. The highest magnetic moments for the transition metals are identified for X=S, despite the fact that the presence of X generally reduces the magnetic moment of Co. Furthermore, this study reveals an extended diagonal relationship between B and P within these amorphous alloys. Based on quantum mechanical data we identify composition induced changes in short range order, charge transfer and bonding nature and link them to density, elasticity and magnetism. The interplay between transition metal d band filling and s-d hybridization was identified to be a key materials design criterion.  相似文献   

15.
First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vd W-DF functional in the form of opt B88-vd W, have been performed to investigate the electronic and elastic properties of twodimensional transition metal dichalcogenides(TMDCs) with the formula of MX2(M = Mo, W; X = O, S, Se, Te) in both monolayer and bilayer structures. The calculated band structures show a direct band gap for monolayer TMDCs at the K point except for MoO2 and WO2. When the monolayers are stacked into a bilayer, the reduced indirect band gaps are found except for bilayer WTe2, in which the direct gap is still present at the K point. The calculated in-plane Young moduli are comparable to that of graphene, which promises possible application of TMDCs in future flexible and stretchable electronic devices. We also evaluated the performance of different functionals including LDA, PBE, and opt B88-vd W in describing elastic moduli of TMDCs and found that LDA seems to be the most qualified method. Moreover, our calculations suggest that the Young moduli for bilayers are insensitive to stacking orders and the mechanical coupling between monolayers seems to be negligible.  相似文献   

16.
王丹  邹娟  唐黎明 《物理学报》2019,68(3):37102-037102
用氢对单层二维过渡金属硫化物(TMDs)进行功能化是调节单层TMDs电子性质的既有效又经济的方法.采用密度泛函理论,对单层TMDs (MX_2 (M=Mo, W; X=S, Se, Te))的稳定性和电子性质进行理论研究,发现在单层MX_2 的层间有一个比其表面更稳定的氢吸附位点.当同阳离子时,随着阴离子原子序数的增加, H原子与MX_2 层的结合越强,氢化单层MX_2 结构越稳定;相反,同阴离子时,随着阳离子原子序数的增加, H原子与MX_2 层的结合越弱.氢原子从MoS_2的表面经层间穿越到另一表面的扩散势垒约为0.9 eV.氢化对单层MX_2 的电子特性也会产生极大的影响,主要表现在氢化实现了MX_2 体系从无磁性到磁性体系的过渡.表面氢化会使MX_2 层的带隙急剧减小,而层间氢化使MX_2 的电子结构从半导体转变为金属能带.  相似文献   

17.
《Physics letters. A》2020,384(29):126754
Magnetic anisotropy energy (MAE) plays a key role for 2D magnetic materials, which have attracted significant attention for their promising applications in spintronic devices. Based on first-principles calculations, we have investigated the influence of surface adsorption on the ferromagnetism and MAE of monolayer CrI3. We find that Li adsorption can dramatically enhance its ferromagnetism, and tune its easy magnetization axis to the in-plane direction from original out-of-plane at certain coverage of Li. The monotonic enhancement of in-plane magnetism in CrI3 as the coverage of Li increases are attributed to electrostatic doping induced by charge transfer between Li atoms and I atoms, as supported by the charge doping simulation. The tunable robust magnetic anisotropy may open new promising applications of CrI3–based materials in spintronic devices.  相似文献   

18.
基于密度泛函理论的第一性原理计算,系统地研究了过渡金属原子插层的单层氧化/氢化石墨烯的磁学性质和铁电性质.在考虑了电子在位库仑作用和自旋轨道耦合作用下,得到了过渡金属Fe、Cr插层形成的C2X2TM二维单层膜的稳定结构以及基态磁性结构,研究了不同应变作用下C2X2TM的磁性、能带、铁电极化以及电子结构的变化.结果发现,对于任何应变下的C2X2TM其基态磁性都为手性逆时针反铁磁结构.在无应变时体系存在一个较大的离子翻转势垒,通过外加双轴应变,可有效调控体系的势垒高度和能隙,发现25%应变下C2O2Cr和30%应变时C2O2Fe单层薄膜具有与GeS等二维铁电材料相近的铁电极化和翻转势垒,这些研究结果表明C2O2Fe(Cr)单层薄膜是一种新型二维多铁性材料.  相似文献   

19.
In the strange metal phase of the high-Tc cuprates, it is challenging to explain the linear temperature dependence of the in-plane resistivity and the quadratic temperature dependence of the inverse Hall angle. In this paper, we investigate the temperature dependence of the in-plane resistivity and inverse Hall angle in the nonlinear electrodynamics holographic model developed in our recent work. Maxwell electrodynamics and Born-Infeld electrodynamics are considered. Both cases support a wide spectrum of temperature scalings in parameter space. For Maxwell electrodynamics, the T-linear in-plane resistivity generally dominates at low temperatures and survives into higher temperatures in a narrow strip-like manner. Meanwhile, the T-quadratic inverse Hall angle dominates at high temperatures and extends down to lower temperatures. The overlap between the T-linear in-plane resistivity and the T-quadratic inverse Hall angle, if occurs, would generally present in the intermediate temperate regime. The Born-Infeld case with a 0 is quite similar to the Maxwell case. For the Born-Infeld case with a 0, there can be a constraint on the charge density and magnetic field. Moreover, the overlap can occur for strong charge density.  相似文献   

20.
The temperature dependence of the thermal expansion of polymers subjected to small harmonic temperature oscillations about certain base temperatures near the glass transition range is considered. The conformational component of the expansion as a function of temperature is calculated in terms of the conformational transition kinetics. The temperature dependences of the expansion and the expansion vs. oscillation phase shift are analyzed with allowance for the vibrationally anharmonic component. The thermal expansion of polyvinylacetate at base temperatures of 295–320 K, oscillation frequencies of 0.3 and 0.1 Hz, and an oscillation amplitude of 0.8 K are studied experimentally. The measured and calculated data for the expansion and expansion vs. temperature phase shift are shown to be in good agreement.  相似文献   

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