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1.
E. A. Zheligovskaya 《Journal of Structural Chemistry》2003,44(5):827-835
A computer simulation of proton-ordered ice IX and its proton-disordered analog III (768 molecules, 90 K) was carried out by the molecular dynamics method using Poltev–Malenkov's potential. For ice IX, the differences in the dynamic characteristics of molecules with O(1) and O(2) are much wider than those in the case of ice III. The libration spectrum of ice IX has a number of distinct acute peaks, and the spectrum of ice III is strongly smoothed. These peculiarities are explained by the proton ordering of ice IX and disordering of ice III. The latter is responsible for the great differences in the short- and especially long-range environment of water molecules in ice crystals and hence for the presence of many molecules with different dynamic characteristics. Thus averaging over a large number of different vibrational spectra of molecules leads to a smoothed total spectrum in the case of the proton-disordered crystal modification of ice. 相似文献
2.
A. Yu. Manakov J. Lipkowski K. Suwinska M. Kitamura 《Journal of inclusion phenomena and macrocyclic chemistry》1996,26(1-3):1-20
Single crystal X-ray structures of clathrates of -[Ni(NCS)2(4-methylpyridine)4] with furan, tetrahydrofuran, benzene + ethanol, methylene chloride, and methylcellosolve as guests molecules are reported. The location of the guest molecule in the partially decomposed clathrate with methylene chloride was defined by X-ray diffraction and compared with the fully occupied one. The host lattices of all clathrates studied are tetragonal (I41/a) and do not differ significantly from typical -phase clathrates of [M(NCS)2(4-methylpyridine)4] (M = divalent metal cation). Arrangements of guest molecules represent different types of packing: one type of guest molecule occupies both possible types of positions, two different guest molecules occupy different positions, with only one type of positions occupied by one type of guest molecule. Possible stoichiometries of clathrates with -type lattices are discussed.Presented at the Sixth International Seminar on Inclusion Compounds, Istanbul, Turkey, 27–31 August 1995. 相似文献
3.
Dr. Zheng Deng Dr. Chang-Jong Kang Prof. Dr. Mark Croft Dr. Wenmin Li Dr. Xi Shen Dr. Jianfa Zhao Prof. Dr. Richeng Yu Prof. Dr. Changqing Jin Prof. Dr. Gabriel Kotliar Dr. Sizhan Liu Prof. Dr. Trevor A. Tyson Dr. Ryan Tappero Prof. Dr. Martha Greenblatt 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(21):8317-8323
Given the consensus that pressure improves cation ordering in most of known materials, a discovery of pressure-induced disordering could require recognition of an order–disorder transition in solid-state physics/chemistry and geophysics. Double perovskites Y2CoIrO6 and Y2CoRuO6 polymorphs synthesized at 0, 6, and 15 GPa show B-site ordering, partial ordering, and disordering, respectively, accompanied by lattice compression and crystal structure alteration from monoclinic to orthorhombic symmetry. Correspondingly, the long-range ferrimagnetic ordering in the B-site ordered samples are gradually overwhelmed by B-site disorder. Theoretical calculations suggest that unusual unit-cell compressions under external pressures unexpectedly stabilize the disordered phases of Y2CoIrO6 and Y2CoRuO6. 相似文献
4.
Zheng Deng Chang‐Jong Kang Mark Croft Wenmin Li Xi Shen Jianfa Zhao Richeng Yu Changqing Jin Gabriel Kotliar Sizhan Liu Trevor A. Tyson Ryan Tappero Martha Greenblatt 《Angewandte Chemie (International ed. in English)》2020,59(21):8240-8246
Given the consensus that pressure improves cation ordering in most of known materials, a discovery of pressure‐induced disordering could require recognition of an order–disorder transition in solid‐state physics/chemistry and geophysics. Double perovskites Y2CoIrO6 and Y2CoRuO6 polymorphs synthesized at 0, 6, and 15 GPa show B‐site ordering, partial ordering, and disordering, respectively, accompanied by lattice compression and crystal structure alteration from monoclinic to orthorhombic symmetry. Correspondingly, the long‐range ferrimagnetic ordering in the B‐site ordered samples are gradually overwhelmed by B‐site disorder. Theoretical calculations suggest that unusual unit‐cell compressions under external pressures unexpectedly stabilize the disordered phases of Y2CoIrO6 and Y2CoRuO6. 相似文献
5.
6.
S. B. Fisher 《辐射效应与固体损伤》2013,168(3-4):173-177
The various factors influencing the nucleation of radiation damage in the HVEM are reviewed. A method for obtaining quantitative information from observations is given. The effect of reirradiation at room temperature on the damage formed at elevated temperatures is shown. This effect may give experimental information concerning the strain fields surrounding large dislocation loops. 相似文献
7.
Molecular dynamics (MD) simulations using Morse interaction potential are performed in studies of [110] symmetrical tilt grain
boundary (GB) structures with mis-orientation angles 50.5°(Σ11), 129.5°(Σ11), 70.5°(Σ3) and 109.5°(Σ3) at various tempratures.
The GB structures are found to start local disordering at about 0.5T
m
(T
m
is the melting point of aluminium) for 50.5°(Σ11), 0.32T
m
for 129.5° (Σ11) and 0.38T
m
for 70.5°(Σ3), respectively. These results agree with conclusions deduced from the anelastic measurements. But, for twin-boundary
structure 109.5°(Σ3), this disordering has not been found even when temperature increases up to 0.9T
m
.
The project supported by the National Natural Science Foundation of China and Laboratory for Non-linear Mechanics of Continuous
Media, Institute of Mechanics, Academia Sinica. 相似文献
8.
通过对克劳修斯-莫索蒂方程的近似, 分析了钙钛矿结构微波介质陶瓷频率温度系数 (τf) 的主要影响因素, 发现改变材料介电响应中离子位移极化和电子位移极化的比例, 可调节频率温度系数的正负与大小. 通过电子结构计算和容忍因子分析, 预测引入(Zn1/3Nb2/3)4+对具有正温度系数 的CaTiO3进行B位取代将提高材料电子极化响应比例, 调节τf由正变负. 采用偏铌酸盐为前驱体, 通过固相反应法合成了Ca[(Zn1/3Nb2/3)xTi(1-x)]O3钙钛矿结构陶瓷, 并对其进行结构分析和性能测试, 实验结果与理论分析一致, 获得了具有近零频率温度系数的Ca[(Zn1/3Nb2/3)0.7Ti0.3]O3介质陶瓷材料.
关键词:
B位复合钙钛矿陶瓷
谐振频率温度稳定性
极化机理
6八面体倾斜')" href="#">BO6八面体倾斜 相似文献
9.
We report some highly unusual phase behavior, of general implication for condensed matter, on the polymer poly(4-methyl-pentene-1) (P4MP1) induced by changes in pressure and temperature, as observed in situ by x-ray diffraction. Upon increasing pressure beyond a threhold, the polymer, crystalline under ambient conditions, loses its crystalline order isothermally, passing through a continuously varying sequence of mesomorphic states, the process being reversible. This behavior is observed in two widely separated temperature regions, suggesting, for the first time in a single component system, the possibility of reentrant liquid-crystal and amorphous phases. At the upper temperature region (ca. 250°C) there is a consecutive increase and decrease of melting point with pressure. In the lower temperature region (room temperature) the pressure converts the crystal into an amorphous-like glass obviating the need for going through the melt first, and this in a reversible manner. The latter pressure-induced disordered phase converts into crystal on raising the temperature, and reverts to the glassy, disordered phase on lowering the temperature. Some aspects of this behavior have been found quite recently in water-ice and silica but the process of “melting on cooling” has no precedent in any known system. Other unexpected findings include a new pressure-induced modification of P4MP1 with a one-way only entry with temperature, but full reversibility with pressure leading to a triple point in the PT phase diagram. The above highly uncommon results are putting several prevailing preconceptions to test which are being scrutinized. In the course of it some early expectations on general phase behavior, allowing among others for reentrant phases in one component systems, are being invoked as potentially appropriate for certain polymeric systems, if not for condensed matter in general. © 1993 John Wiley & Sons, Inc. 相似文献
10.
B. Chen 《Phase Transitions》2013,86(9):839-850
ABSTRACTPb(Mg1/2W1/2)1?xMxO3 (M?=?Zr,Sn,Ti) ceramics have been prepared by the conventional ceramic process. Their crystallographic, phase transition and dielectric properties have been investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM) and impedance analyzer in this paper. The solubility of the tetra-valent cation in Pb(Mg1/2W1/2)1?xMxO3 decreases in the sequence of Ti4+?>?Zr4+?>?Sn4+. The doping led to the phase transition from orthorhombic antiferroelectric to cubic paraelectric phase, the microscopic nature of which could be attributed to the contraction of Pb-O12 dodecahedron. A definition of the ordering parameter of the cubic phase was deduced to quantitatively evaluate the B-site ordering degree which decreased with the increase in doping concentration. Anti-site disordering of Mg2+ and W6+ occurred in the high-level doping compositions, which led to the relaxor behavior observed in Ti4+-doped series with x?=?0.01 composition. Both of the maximum dielectric permittivity and loss in the paraelectric phase increased with the increasing doping concentration. 相似文献