A simple pseudopotential model is used for the calculation of the temperature dependence of lattice mechanical properties which also depend on the phonon density of states such as lattice heat capacity CV, Debye temperature D, harmonic contribution to free energy, thermal pressure, isothermal bulk modulus corrected to the fourth order, volume thermal expansion coefficient , Debye-Waller factor, mean-square displacement, Debye-Waller temperature parameter, and X-ray characteristic temperature M of Cu, Ag, Au, Ni, Pd, Pt, Rh, and Ir. The contribution of d-like electrons is taken into account by introducing repulsive short-range Born-Mayer-like term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings show the ability of our model potential to reproduce wide class of properties in noble and transition metals. 相似文献
Rare-earth orthoferrites, RFeO3, and rare-earth iron garnets (RIGs) R3Fe5O12 (R=rare-earth elements) were prepared by citrate-nitrate gel combustion method and characterized by X-ray diffraction method. Isobaric molar heat capacities of these oxides were determined by using differential scanning calorimetry from 130 to 860 K. Order-disorder transition temperatures were determined from the heat capacity measurements. The Néel temperatures (TN) due to antiferromagentic to paramagnetic transitions in orthoferrites and the Curie temperatures (TC) due to ferrimagnetic to paramagnetic transitions in garnets were determined from the heat capacity data. Both TN and TC systematically decrease with increasing atomic number of R across the series. Lattice, electronic and magnetic contributions to the total heat capacity were calculated. Debye temperatures as a function of absolute temperature were calculated for these compounds. Thermodynamic functions like , , Ho, Go, , , , , and have been generated for the compounds RFeO3(s) and R3Fe5O12(s) based on the experimental data obtained in this study and the available data in the literature. 相似文献
The representation of the AC electrical data in the complex plane reveal two major classifications of the relaxation processes known as ideal (Debye) and non-ideal (non-Debye) types. The non-Debye relaxation has been empirically observed via Cole-Cole (C-C), Davidson-Cole (D-C), and Havriliak-Negami (H-N) responses. Each of these non-Debye relaxations is visualized with an equivalent circuit similar to the ideal relaxation. Both ideal and C-C relaxations reveal semicircular behavior in the complex plane while D-C and H-N relaxations deviate from the usual semicircular loci known as skewed behavior. The extracted equivalent circuit elements are essentially non-Debye for both D-C and H-N relaxations possessing complexity in the relaxation time. The analytical method of extracting these elements in conjunction with the empirical parameters of the D-C relaxation is described using conventional (real) domain and complex domain. The curve fitting procedure provided extremely small error for the complex domain analysis. The behavior of the D-C relaxation function and the depression parameter β are also discussed using ωτ=1 and ωτ≠1 corresponding to the maximum of the imaginary part of the impedance (Z*) or permittivity (ε*). 相似文献
A theory of dielectric response of water under nanoscale confinement was long overdue. This work addresses the problem by establishing a relation between dielectric response and hydrogen‐bond frustration subsumed in a non‐Debye polarization term. The results hold down to the single‐molecule contribution and are validated vis‐à‐vis experimental measurements on a system where dielectric modulation entails removal of a single water molecule. The frustrated dielectric response down to molecular scales is assessed by contrasting two enantiomeric ligands in association with the same protein, with the complexes differing in the removal of a single interfacial water molecule.
The x-ray diffraction intensities of Bragg reflections have been measured at room temperature for thulium selenide, samarium sulphide, samarium selenide and samarium telluride. On the basis of a common amplitude approximation, the Debye-Waller factor, the mean amplitude of vibration and the Debye temperature have been evaluated. The values of the Debye temperatures and mean amplitudes of vibration are 176±16°K, 0·185 ± 0·017 Å (TmSe), 155 ± 7°K, 0·244 ± 0·012 Å (SmS), 153 ± 14°K, 0·221 ± 0·020 Å (SmSe) and 151 ± 20°K, 0·204 ± 0·027 Å (SmTe). 相似文献
The effect of weakly coupled hot plasma environment on the oscillator strengths of the ultraviolet and visible series and the polarizabilities of helium has been investigated using variational highly correlated wave functions within the non-relativistic framework. The Debye shielding approach that admits a variety of plasma conditions is used to simulate the plasma effects. For each shielding parameter, dipole oscillator strengths are calculated for the 1 1S-n1P (n=2, 3), 2 1S-2 1P, 2 3S-n3P (n=2, 3) and 2 1,3P-n1,3D (n=3, 4) transitions. The dipole and quadrupole polarizabilities for the ground He (1s21S) state are also reported for each screening parameter. Results obtained are useful in plasma diagnostic purposes besides several other applications. 相似文献
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1−xSixC2 (0≤x≤1) are investigated systematically by the plane wave pseudopotential method based on the density functional theory (DFT). The increase of some elastic parameters with increasing Si-content renders the alloys to possess higher compressive and tensile strength. The Vickers hardness value obtained with the help of Mulliken population analysis increases as x is increased from 0 to 1. The solid solutions considered are all metallic with valence and conduction bands, which have a mainly Ti 3d character, crossing the Fermi level. The temperature and pressure dependences of bulk modulus, normalized volume, specific heats, thermal expansion coefficient, and Debye temperature are all obtained through the quasi-harmonic Debye model with phononic effects for T=0−1000 K and P=0−50 GPa. The obtained results are compared with other results available. Further an analysis of optical functions for two polarization vectors reveals that the reflectivity is high in the visible–ultraviolet region up to ∼10.5 eV region showing promise as a good coating material. 相似文献
<正>Within the framework of the quasiharmonic approximation,the thermodynamics and elastic properties of Ta, including phonon density of states(DOS),equation of state,linear thermal expansion coefficient,entropy,enthalpy, heat capacity,elastic constants,bulk modulus,shear modulus,Young’s modulus,microhardness,and sound velocity, are studied using the first-principles projector-augmented wave method.The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model.The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS.By comparing the experimental results with the calculation results from the first-principles and the Debye model,it is found that the thermodynamic properties of Ta are depicted well by the first-principles.The elastic properties of Ta from the first-principles are consistent with the available experimental data. 相似文献
The grand canonical ensemble of a two-dimensional Coulomb system with±1 charges is proved to have screening phenomena in its high-temperature region. The Coulomb potential in a finite region is assumed to be (–)–1, where
is the Laplacian with zero boundary conditions on. The hard-core condition is not assumed. The model is set up by separating (–)–1 into a shortrange part and a long-range part depending on a parameter. The self-energies are subtracted only for the short-range part and therefore a choice of is a choice of subtraction of self-energies. The method of proof is in general the same as that of Brydges-Federbush Debye screening, except that here a modification for the short-range part of the potentials is needed. 相似文献