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1.
The elastic properties of C60 fullerite samples synthesized under pressure P=13.0 GPa at high temperatures were investigated using acoustic microscopy. The velocities of longitudinal (c L=17–26 km/s) and transverse (c T=7.2–9.6 km/s) elastic waves in the samples were measured. It was established that the longitudinal sound velocity of ultrahard fullerites is higher than that of any other known solid. The bulk modulus of these ultrahard samples is higher than that of diamond and reaches a value greater than 1 TPa. The high bulk modulus, the relatively large shear moduli, and the substantial Poisson ratio indicate that the structure of the ultrahard fullerites is fundamentally different from that of diamond. Zh. éksp. Teor. Fiz. 114, 1365–1374 (October 1998)  相似文献   

2.
Single crystal Brillouin and Raman scattering measurements on NH3 in a diamond anvil cell have been performed under pressures up to 26 GPa at room temperature. The pressure dependencies of acoustic velocity, adiabatic elastic constants, and bulk moduli of ammonia from liquid to solid III and solid IV phase have been determined. All the nine elastic constants in orthorhombic structure phase IV were presented for the first time, each elastic constant grows monotonously with pressure and a crossover of the off‐diagonal moduli C12 and C13 was observed at around 12 GPa because of their different pressure derivative values. We also performed ab initio simulations to calculate the bulk elastic moduli for orthorhombic ammonia, the calculated bulk moduli agree well with experimental results. In Raman spectra the very weak bending modes ν2 and ν4 for orthorhombic ammonia are both observed at room temperature, a transition point near 12 GPa is also found from the pressure evolution of the Raman bands. Copyright © 2011 John Wiley & Sons, Ltd.  相似文献   

3.
ABSTRACT

The sound velocity properties of single-crystal rhodochrosite (MnCO3) were determined up to 9.7?GPa at ambient temperature by Brillouin scattering spectroscopy. Six elastic constants were calculated by a genetic algorithm method using the Christoffel's equations at each pressure. The elastic constants increased linearly as a function of pressure and its pressure derivatives ?Cij/?P for C11, C33, C44, C12, C13, C14 were 5.86 (±0.36), 3.82 (±0.44), 2.06 (±0.39), 5.07 (±0.27), 5.34 (±0.44), 1.52 (±0.24), respectively. Based on the derived elastic constants of rhodochrosite, the aggregate adiabatic bulk and shear moduli (Ks and G) were calculated using the Voigt-Reuss-Hill averages and the linear fitting coefficients (?Ks/?P)T and (?G/?P)T were 5.05(±0.26) and 0.73(±0.05), respectively. The aggregate Vp of rhodochrosite increased clearly as a function of pressure and its pressure derivative ?Vp/?P was 7.99(±0.53)?×?10?2?km/(s?GPa), while the aggregate Vs increased slowly and ?Vs/?P was only 1.19(±0.12)?×?10?2?km/(s?GPa). The anisotropy factor for As of rhodochrosite increased from ~40% at 0.8?GPa to ~48% at 9.7?GPa, while Ap decreased from ~19% to ~16% at the corresponding pressure.  相似文献   

4.
钒基固溶体储氢材料弹性性质第一性原理研究   总被引:2,自引:0,他引:2       下载免费PDF全文
周晶晶  陈云贵  吴朝玲  庞立娟  郑欣  高涛 《物理学报》2009,58(10):7044-7049
采用基于密度泛函理论的第一性原理赝势平面波方法,计算了(59Cr-41Ti)100-xVxx=5,15,30,60,80,100)六种钒基储氢合金的晶格常数、弹性性质和电子态密度,计算结果与实验值符合较好.发现当x=60时的钒基合金具有较好弹性性质,杨氏模量为14930 GPa,切变模量为5442 GPa及体弹模量为19396 GPa.结合实验循环性能分析认为在吸放氢过程中合金已经发生塑性变形,弹性 关键词: 钒基固溶体 储氢合金材料 密度泛函理论 弹性性质  相似文献   

5.
Abstract

The electronics structure, the charge distribution and the total energy of hexagonal titaniumdiboride are calculated using non-local pseudopotentials in both the local density approximation (LDA) and the generalized gradient expansion approximation (GGA). In the LDA we obtain a = 3.023 Å, c = 3.166 Å and Bo = 271. GPa. For these quantities the GGA values are slightly lower and both compare well with experiment. We also determined selected elastic constants by fitting the total energies to a quadratic surface in the lattice parameters. Using strains that do not break the hexagonal symmetry we obtain C11 + C12 = 777.GPa, C13 = 83. GPa and C33 = 568. GPa. Again slightly lower values are obtained using the GGA. These values agree well with a recent experiment.  相似文献   

6.
BaWO4-II has been synthesized at 5 GPa and 610°C. Its high pressure behavior was studied by in situ synchrotron X-ray diffraction measurements at room temperature up to 17 GPa. BaWO4-II retains its monoclinic structure. Bulk and axial moduli determined by fitting a third-order Birch–Murnaghan equation of state to lattice parameters are: K 0=86.2±1.9 GPa, K 0(a)=56.0±0.9 GPa, K 0(b)=85.3±2.4 GPa, and K 0(c)=146.1±3.2 GPa with a fixed K′=4. Analysis of axial compressible modulus shows that the a-axis is 2.61 times more compressible than the c-axis and 1.71 times more compressible than the b-axis. The beta angle decreases smoothly between room pressure and 17 GPa from 93.78° to 90.90°.  相似文献   

7.

We present the systematic study of the elastic shear G and bulk B moduli in amorphous and crystalline metastable ternary solid solutions (GaSb)1?x Ge2x . It is found that the moduli of crystalline phases initially decrease with Ge concentration, falling down to minimum values at 20-30% Ge. The minimal values of elastic moduli for amorphous samples are observed at 50-60% Ge. Elastic softness of crystalline solid solutions is assumed to be related to the increase of chemical disorder and, consequently, of static (non-thermal) geometrical disorder in positions of atoms. An additional topological disorder in amorphous solid solutions leads to additional elastic softening.  相似文献   

8.
The attenuation and velocity of ultrasonic waves (at a frequency of ~4 MHz) along the 〈111〉 and 〈100〉 directions in solid C60 single-crystal samples are measured in the temperature range 100–300 K. The temperature dependences of the complete set of elastic constants for C60 fullerite are determined from the experimental data. It is shown that the specific features in the behavior of the elastic moduli near the orientational phase transition temperature are associated with different contributions of the relaxation processes to the effective elastic moduli. The activation volume and deformation potentials for the ground and excited states of the C60 low-temperature phase are evaluated from the results obtained in this work and the data available in the literature.  相似文献   

9.
王斌  刘颖  叶金文 《物理学报》2012,61(18):186501-186501
利用基于密度泛函理论的第一性原理平面波赝势方法 并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限.  相似文献   

10.
The physical and mechanical properties of a C60 fullerene sample have been investigated under high pressure–high temperature conditions using a designer Diamond Anvil Cell. Electrical resistance measurements show evidence of C60 cage collapse at 20 GPa, which leads to the formation of an insulating phase at higher pressure. Energy dispersive X-ray diffraction (EDXD) data indicated that the characteristic fcc reflections gradually decrease in intensity and eventually disappear above 28 GPa. A C60 sample was laser-heated at a pressure of 35 GPa to a temperature of 1910±100 K and, subsequently, decompressed to ambient conditions. The photoluminescence spectra and the Raman spectrum of the pressure–temperature-treated sample were measured at a low temperature of 80 K. Raman peak at 1322.3 cm?1 with full-width half-maximum of 2.9 cm?1 was observed from the sample, which is attributed to the hexagonal diamond phase in the sample. The room temperature photoluminescence spectra showed a symmetric emission band centered in the red spectral range with a peak at 690 nm. The structural analysis of the pressure–temperature-processed C60 sample using EDXD method showed strong internal structure orientation and a phase close to hexagonal diamond. Mechanical properties such as hardness and Young’s modulus were measured by nanoindentation technique and the values were found to be 90±7 and 1215±50 GPa, respectively and these values are characteristic of sp3-bonded carbon materials.  相似文献   

11.
The room temperature adiabatic elastic moduli of CaO were obtained using a pulse superposition technique to measure the ultrasonic velocities. The elastic moduli were found to be (in GPa) at 298 K.
  相似文献   

12.
Interaction of amorphous boron and C60 fullerite is analyzed at pressures of 2.0 and 7.7. GPa and temperatures of 600–1800°C. Effect of pressure and temperature on the material structure is studied, temperatures for synthesis of boron carbide and diamond are found, and the sequence of transformations of the carbon component is determined. Ultrasonic method is used to measure elastic moduli of the samples, and the dependences of the moduli on the structure are analyzed. It is demonstrated that the boron–carbon nanocomposite synthesized at relatively low pressure (2.0 GPa) and temperature (about 1000°C) exhibits high elastic parameters (bulk modulus, B ≈ 75.3–84.0 GPa; Young modulus, E ≈ 108–119 GPa; and shear modulus, G ≈ 43–47 GPa at a density of about 2.2 g/cm3). The results can be used for development of novel nanocomposite materials.  相似文献   

13.
Optical absorption spectra of thin fullerene (C60) crystals in the range 1.7 to 3.8 eV have been measured at T=300 K and at pressures up to 2.5 GPa. The spectrum shifts toward the red with pressure, and the electron absorption intensity is redistributed among its bands. The intensity of the band associated with the lowest direct electron interband transition monotonically increases with pressure, whereas the intensity of the upper interband feature decreases. Bands related to weak edge absorption in the range between 1.7 and 2.2 eV gradually merge with the band associated with the lowest interband transition, whose intensity rises with pressure. A similar redistribution of intensity among electron transition bands has been observed when comparing the spectrum of an isolated C60 molecule and that of a C60 crystal. The results indicate that the crystal-field induced mixing of electron states is present in solid C60, and they can be discussed in terms of the Craig-McClure model, which was suggested to describe crystal-field induced mixing of electron states in anthracene and naphthalene molecular crystals. Zh. éksp. Teor. Fiz. 113, 313–322 (January 1998)  相似文献   

14.
This paper reports on the determination of the temperature dependences of the complete set of the elastic moduli of solid C60 from sound-velocity measurements made along different crystallographic directions in single-crystal samples within the 100-to 300-K range. Substantial differences in their behavior were revealed, which are accounted for by different relative contributions from relaxation processes to various elastic moduli.  相似文献   

15.
Measurements have been made of the Raman, optical absorption, and luminescence spectra of single crystals and pellets of the fullerite C70 at T=300 K and at pressures up to 12 GPa. The baric shift /dP and the Grüneisen parameters of the Raman-active intramolecular phonon modes have been determined. It has been established that the d ω/dP value for certain phonon modes abruptly changes at pressures of P 1≈2 GPa and P 2≈5.5 GPa, as do the half-widths of the Raman lines. These features in the Raman spectrum are associated with phase transitions at high pressure. The baric shifts of the absorption and luminescence edges of C70 crystals have been determined and are −0.12 eV/GPa and −0.11 eV/GPa, respectively, for absorption and luminescence. The baric shift of the absorption edge decreases significantly with increasing pressure and is −0.03 eV/GPa at 10 GPa. These data have been used to determine the deformation potential of the fullerite C70, which is about 2.1±0.1 eV. Zh. éksp. Teor. Fiz. 111, 262–273 (January 1997)  相似文献   

16.
BaBi0.7Nb0.3O3, an ordered perovskite, crystallizes in a centrosymmetric rhombohedral structure with the space group R3¯. The refined cell parameters obtained from synchrotron powder X-ray diffraction data for the rhombohedral phase at ambient pressure are a=6.109 (2) Å and α=60.3 (1)°. The pressure-dependent synchrotron powder X-ray diffraction studies show a phase transition around 8.44±1 GPa, where it transforms from rhombohedral structure to a monoclinic structure. The lattice parameters obtained for the monoclinic phase at a pressure of 15±1 GPa are a=5.91 (2) Å, b=6.25 (3) Å and c=8.22 (1) Å with monoclinic angle, β=88 (1)°.  相似文献   

17.
The present work describes the formation of amorphous alloys in the (Al1?xCex)62Cu25Fe13 quaternary system (0 ≤ x ≤ 1). When the amount of Ce falls in the range 0.67 ≤ x ≤ 0.83, the alloys obtained exhibit a completely amorphous structure confirmed by powder X-ray diffraction. Otherwise, at compositions x = 0.5, 0.58, 0.92 and 1, a primary crystalline phase forms together with an amorphous matrix. The crystallisation temperature (Tx) decreases with increasing Ce content, varying from 593 K for x = 0.5–383 K for x = 1. Composition x = 0.75 is considered as the best glass former, exhibiting a large supercooled liquid region of 40 K width that precedes crystallisation. In order to form bulk amorphous alloys, ribbons with this later composition were consolidated into few millimetre thick discs using pulsed electric current sintering at different temperatures, yet preserving the amorphous structure. Meanwhile, increasing temperature above 483 K triggers crystallisation of a primary phase isostructural to AlCe3. Further increase in the temperature up to 573 K yields a higher fraction of the crystalline phase. Testing mechanical properties, using nanoindentation, revealed that both elastic modulus (E) and hardness (H) depend on the Al content, ranging from E = 85.6 ± 3.7 GPa and H = 6.2 ± 0.7 GPa for x = 0.5 down to E = 39.8 ± 1.0 GPa and H = 3.1 ± 0.2 GPa for x = 0.92.  相似文献   

18.
Measurements of the specific heat and elastic wave velocities for a C60 fullerene sample treated at high pressure and temperature are used to estimate the Debye temperature and the function ΔC=C pC v, and also to calculate the thermal expansion work in the ideal approximation. Similar calculations were made for graphite, diamond, silicon, germanium, and various refractory metals. The results were used to draw qualitative conclusions on the structural stability of a new material obtained from fullerene C60 which possesses extremely high hardness. Fiz. Tverd. Tela (St. Petersburg) 40, 1387–1389 (July 1998)  相似文献   

19.
The relaxation contribution of the molecular reorientation in an elastic field of an acoustic wave to the effective shear moduli is calculated in the framework of the phenomenological two-level model of orientational states in the low-temperature phase of solid C60. The polarity of the rotation axis of C60 molecules and the possible existence of orientational domains in the structure of the low-temperature phase are taken into consideration. The estimates obtained are compared with the available experimental data.  相似文献   

20.
The deformation dependence of the resonance field in KFe11O17 single crystals was investigated by the AFMR method. The measurements were performed at T=77 K and ν=47.52 GHz for two orientations of the external pressure. The experimental data are discussed in terms of a model of a very simple easy-plane antiferromagnet taking account of the elastic and magnetoelastic contributions to the thermodynamic potential. The magnetostriction, magnetoelastic, and elastic contants are calculated and the results are λ=1.94×10−5, B 1=2.75×108 erg/cm3, and C 11C 12=1.42×1013 erg/cm3, respectively. The alues of these constants imply that the origin of the initial gap in the AFMR spectrum is not of magnetoelastic origin. Fiz. Tverd. Tela (St. Petersburg) 40, 513–515 (March 1998)  相似文献   

c11c12c44
226.2 ±0.962.4 ±0.980.6 ±0.3 The pressure derivatives of the elastic moduli, which were measured at and below room temperature, decrease with decreasing temperature. The temperature derivatives of the elastic moduli were also obtained for several temperatures below room temperature.
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