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- Molecular Dynamics Simulations (3)
- Debye-like Relaxation (2)
- Electric Modulus (2)
- Frequency (2)
- Grain Boundaries (2)
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- Impedance (2)
- Maxwell-Wagner Relaxation (2)
- Molecular Ions (2)
- Temperature (2)
- Ab Initio Calculations (1)
- Absorption Spectra (1)
- AgNO3 (1)
- Air (1)
- Anions (1)
- Antiferroelectric Cs2Nb4O11 (1)
- Antiferroelectric Phase Transition Temperature (1)
- Atmospheric Pressure (1)
- Barometers (1)
- Bi2/3 Cu3Ti4O12 (1)
- Ca2SiO4 (1)
- Cations (1)
- Ceramic Samples (1)
- Complex Capacitance (1)
- Conducting Grains (1)
- Conduction Processes (1)
- Crystal Potential Surface (1)
- Crystallographical c Axis (1)
- CsN3 (1)
- CsNO2 (1)
- Cubic Zr Sublattice (1)
Articles 1 - 14 of 14
Full-Text Articles in Physics
Optical Properties Of Antiferroelectric Cs2nb4o11: Absorption Spectra And First-Principles Calculations, H. L. Liu, C. R. Huang, G. F. Luo, Wai-Ning Mei
Optical Properties Of Antiferroelectric Cs2nb4o11: Absorption Spectra And First-Principles Calculations, H. L. Liu, C. R. Huang, G. F. Luo, Wai-Ning Mei
Chemistry Faculty Publications
We report a joint experimental and theoretical investigation of the optical properties of Cs2Nb4O11. In room temperature optical absorption spectra, we found a direct gap about 3.5560.05 eV and charge transfer excitations at about 4.96 and 6.08 eV, which are in good agreement with the first-principles calculations. Upon passing through the 165 C antiferroelectric to paraelectric phase transition, the peak energies of two charge transfer bands display almost no temperature dependence, yet they become even broader and exhibit enhanced oscillator strength. We infer this intriguing behavior as the manifestation of Nb cation distortions due to the charge-lattice interaction.
What Is Wrong With Water Barometers?, Dan Sullivan, Robert W. Smith, E. J. Kemnitz, Kevin Barton, Robert M. Graham, Raymond A. Guenther, Larry Webber
What Is Wrong With Water Barometers?, Dan Sullivan, Robert W. Smith, E. J. Kemnitz, Kevin Barton, Robert M. Graham, Raymond A. Guenther, Larry Webber
Chemistry Faculty Publications
Every student who studies atmospheric pressure in physics or chemistry learns the principles behind the construction of barometers. Cistern barometers, such as those found in most laboratories, consist of a long glass tube containing an inverted column of liquid having an open end in a cistern of the liquid. Students learn that the column of liquid is supported by air pressure and is equal in weight to a column of air of the same diameter.
Local Structures Surrounding Zr In Nanostructurally Stabilized Cubic Zirconia: Structural Origin Of Phase Stability, Y. L. Soo, P. J. Chen, S. H. Huang, T. J. Shiu, T Y. Tsai, Y. H. Chow, Y. C. Lin, S. C, Weng, S. L. Chang, G. Wang, Chin Li Cheung, Renat F. Sabirianov, Wai-Ning Mei, Fereydoon Namavar, Hani Haider, Kevin L. Garvin, J. F. Lee, H. Y. Lee, P. P. Chu
Local Structures Surrounding Zr In Nanostructurally Stabilized Cubic Zirconia: Structural Origin Of Phase Stability, Y. L. Soo, P. J. Chen, S. H. Huang, T. J. Shiu, T Y. Tsai, Y. H. Chow, Y. C. Lin, S. C, Weng, S. L. Chang, G. Wang, Chin Li Cheung, Renat F. Sabirianov, Wai-Ning Mei, Fereydoon Namavar, Hani Haider, Kevin L. Garvin, J. F. Lee, H. Y. Lee, P. P. Chu
Physics Faculty Publications
Local environment surrounding Zr atoms in the thin films of nanocrystalline zirconia (ZrO2) has been investigated by using the extended x-ray absorption fine structure (EXAFS) technique. These films prepared by the ion beam assisted deposition exhibit long-range structural order of cubic phase and high hardness at room temperature without chemical stabilizers. The local structure around Zr probed by EXAFS indicates a cubic Zr sublattice with O atoms located on the nearest tetragonal sites with respect to the Zr central atoms, as well as highly disordered locations. Similar Zr local structure was also found in a ZrO2 nanocrystal …
Dielectric Properties And Maxwell-Wagner Relaxation Of Compounds Acu3ti4o12 (A=Ca,Bi2/3,Y2/3,La2/3), Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Dielectric Properties And Maxwell-Wagner Relaxation Of Compounds Acu3ti4o12 (A=Ca,Bi2/3,Y2/3,La2/3), Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
We have studied the frequency and temperature dependences of permittivity and impedance of the compounds ACu3Ti4O12 A=Ca, Bi2/3, Y2/3, La2/3 in the ranges of 10−1–106 Hz and −150–200 °C. All compounds investigated display similar dielectric properties. Specifically, they all have a Debye-like relaxation and their dielectric constants are independent of frequency and temperature over a wide range. They all have two electrical responses in impedance formalism, indicating that there are two distinct contributions. We attribute them to grains and grain boundaries in the ceramic samples and explain the dielectric behaviors by Maxwell-Wagner relaxation arising at the interfaces between grains and …
Phase Transition In Single Crystal Cs2nb4o11, Jianjun Liu, E. P. Kharitonova, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Phase Transition In Single Crystal Cs2nb4o11, Jianjun Liu, E. P. Kharitonova, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
We studied temperature dependence of complex capacitance, impedance, and polarized Raman spectra of single crystal Cs2Nb4O11. First, we observed a sharp λ-shaped peak at 165 °C in the complex capacitance, then found drastic changes in the Raman spectra in the same temperature range. Utilizing the pseudosymmetry search of structure space group, we attributed the observed anomalies to a structural change from the room temperature orthorhombic Pnn2 to another orthorhombic Imm2. We also measured room temperature polarized Raman spectra in different symmetries of normal vibrations and assigned high wavenumber Raman bands to the …
Large Dielectric Constant And Maxwell-Wagner Relaxation In Bi2/3cu3ti4o12, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Large Dielectric Constant And Maxwell-Wagner Relaxation In Bi2/3cu3ti4o12, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
We studied frequency and temperature dependences of impedance, electric modulus, and dielectric permittivity of Bi2/3Cu3Ti4O12 in the ranges of 10−1–106 Hz and −150–200 °C, respectively. We first observed two electrical responses in the impedance and modulus formalisms. Then we detected a Debye-like relaxation in the permittivity formalism. Most interestingly, we found that the large dielectric constant of Bi2/3Cu3Ti4O12 is independent of the temperature and frequency below 150°C. The results are interpreted in terms of a two-layer model with conducting grains partitioned from each other by poorly conducting grain boundaries. Using this model, we attributed the two electrical responses in impedance …
Electronic Properties Of Nacdf3: A First-Principles Prediction, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Wei-Guo Yin, John R. Hardy, Robert W. Smith, M. J. Mehl, L. L. Boyer
Electronic Properties Of Nacdf3: A First-Principles Prediction, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Wei-Guo Yin, John R. Hardy, Robert W. Smith, M. J. Mehl, L. L. Boyer
Physics Faculty Publications
Based on first-principles total energy calculations, we predict that NaCdF3 could be formed in a ferroelectric crystal structure. Using a symmetry guided search with structure optimization, we found two ferroelectric structures, nearly degenerate in energy, competing for the ground state: a rhombohedral structure with space group R3c and an orthorhombic structure with space group Pna21. The energies of both structures are '60 meV lower than the sum of those of the constituents, NaF and CdF2, implying chemical stability.
Superionicity In Na3Po4: A Molecular Dynamics Simulation, Wei-Guo Yin, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Superionicity In Na3Po4: A Molecular Dynamics Simulation, Wei-Guo Yin, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
Fast ionic conduction in solid Na3PO4 is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.
Dielectric Permittivity And Electric Modulus In Bi2ti4o11, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Dielectric Permittivity And Electric Modulus In Bi2ti4o11, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
Frequency and temperature dependences of dielectric permittivity and electric modulus of pure and Ba-doped Bi2Ti4O11 were studied in the ranges of 1021–106 Hz and 2150–350 °C, respectively. We found that the antiferroelectric phase transition temperature of Bi2Ti4O11 decreases with Ba doping. In the permittivity studies, we also observed dielectric relaxation peaks shift to higher temperature with increasing frequency. Furthermore, in the electric modulus formalism, conducting peaks were uncovered above 150 °C in addition to the dielectric relaxation peak. We discussed the mechanisms for the dielectric relaxation and conduction processes based on TiO6 octahedra distortion and a space-charge model.
Molecular Dynamics Simulation Of The Order- Disorder Phase Transition In Solid Nano2, Wei-Guo Yin, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Robert W. Smith, John R. Hardy
Molecular Dynamics Simulation Of The Order- Disorder Phase Transition In Solid Nano2, Wei-Guo Yin, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Robert W. Smith, John R. Hardy
Physics Faculty Publications
We present molecular dynamics simulations of solid NaNO2 using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an a priori method which integrates the ab initio calculations with the Gordon-Kim electron gas theory. This approach is carefully examined by using different population analysis methods and comparing the intermolecular interactions resulting from this approach with those from the ab initio Hartree-Fock calculations. Our numerics show that the ferroelectric-paraelectric phase transition in solid NaNO2 is triggered by rotation of the nitrite ions around the crystallographical c axis, in agreement with recent x-ray experiments @Gohda et al., …
Polymorphous Transformations In Alkaline-Earth Silicates, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Polymorphous Transformations In Alkaline-Earth Silicates, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
Structural phase transitions in Ca2SiO4 and Sr2SiO4 are investigated by molecular dynamics simulations. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition γ -α’H and β-α’L - α’H - α in Ca2SiO4, and the transition β-α’ in Sr2SiO4. We find that the α’L phase of Ca2SiO4 is an ax3b x c superstructure of the α’H phase, while the α’H phase …
Molecular Dynamics Simulations Of Phase Transition In Agno3, Jianjun Liu, Chun-Gang Duan, M. M. Ossowski, Wai-Ning Mei, Robert W. Smith, J. R. Hardy
Molecular Dynamics Simulations Of Phase Transition In Agno3, Jianjun Liu, Chun-Gang Duan, M. M. Ossowski, Wai-Ning Mei, Robert W. Smith, J. R. Hardy
Chemistry Faculty Publications
Structural phase transition in AgNO3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO3 ions and displacements of the NO3 and Ag ions.
Order-Disorder Phase Transitions In Kno2 , Csno2, And Tlno2 Crystals: A Molecular Dynamics Study, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, Jianjun Liu, M. M. Ossowski, John R. Hardy
Order-Disorder Phase Transitions In Kno2 , Csno2, And Tlno2 Crystals: A Molecular Dynamics Study, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, Jianjun Liu, M. M. Ossowski, John R. Hardy
Physics Faculty Publications
The order-disorder phase transitions of KNO2 , CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2 2 ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases.
Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith
Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith
Physics Faculty Publications
An account is presented of our studies of the order-disorder phase transitions in KN3, RbN3, and CsN3. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron-gas formalism extended to molecular ions. We performed static structural relaxations and supercell molecular dynamics and predicted with reasonable accuracy the temperatures for the onset of the transitions. In particular, we address the question of how the N3- ions reorient to yield the transitions. We found the existence of NaCl-type high-temperature phases in disordered KN3 and RbN3 and argue that this …