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1.
A pseudopotential depending on an effective core radius is proposed to study the binding energy, equation of state, ion-ion
interaction, phonon dispersion curves (q-space and r-space analysis), mode Grüneisen parameters and dynamical elastic constants
of some fcc f-shell metals La, Yb, Ce and Th. The contribution of the s-like electrons is calculated in the second-order perturbation
theory for the potential while d and f-like electron is taken into account by introducing repulsive short-range Born-Mayer
term. The parameter of the potential is evaluated by zero pressure condition. An excellent agreement between theoretical investigations
and experimental findings is achieved which confirms the present formalism 相似文献
2.
Cartoni C Schininà ME Maras B Nonno R Vaccari G Di Baria MA Conte M Liu QG Lu M Cardone F Windl O Pocchiari M Agrimi U 《Journal of chromatography. A》2005,1081(1):122-126
Cerebral formation of the pathological isoform of the prion protein (PrP) is a crucial molecular event in prion diseases. The bank vole (Clethrionomys glareolus) is a rodent species highly susceptible to natural scrapie. The PrP gene of bank vole is polymorphic (Met/Ile) at codon 109. Here we show that homozygous 109Met/Met voles have incubation times shorter than heterozygous 109Met/Ile voles after experimental challenge with three different scrapie isolates. An HPLC-MS/MS method was optimized and applied to investigate whether in heterozygous animals both PrP allotypes are able to undergo pathological conversion. The results demonstrate that both allotypes of the prion protein participate to pathological deposition. 相似文献
3.
J.K. Baria 《Czechoslovak Journal of Physics》2004,54(5):575-595
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 C
V
, 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
4.
Results of the studies of the properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, velocity autocorrelation function (VACF), radial distribution function, self-diffusion
coefficient and coordination number of alkaline-earth metals (Be, Mg, Ca, Sr and Ba) near melting point using molecular dynamics
(MD) simulation technique using a pseudopotential proposed by us are presented in this article. Good agreement with the experiment
is achieved for the binding energy, pair distribution function and structure factor, and these results compare favourably
with the results obtained by other such calculations, showing the transferability of the pseudopotential used from solid to
liquid environment in the case of alkaline-earth metals. 相似文献
5.
A model pseudopotential depending on an effective core radius is proposed to study the elastic constants C
11, C
12, C
44 and bulk modulus B of Cu, Ag, Au, Ni, Pt and Rh at various temperatures (300–1500 K). The contribution of d-like electron is taken into account
by introducing repulsive short-range Born-Mayer term. An excellent agreement between theoretical investigation and experimental
findings has confirmed our formalism. 相似文献
6.
7.
Pace Samantha J. Nguyen Eric Baria Maximillian P. Mojica Elmer-Rico E. 《Mikrochimica acta》2015,182(1-2):69-76
Microchimica Acta - Linear alkyl alkoxysilanes (methoxy and ethoxy-based) of varying length were used in preparing tetracycline surface imprinted silica xerogels by the sol–gel process. The... 相似文献
8.
J.K. Baria 《Czechoslovak Journal of Physics》2002,52(8):969-989
A model pseudopotential depending on an effective core radius but otherwise parameter free is proposed to study the equation of state by incorporating the s-d hybridization effects. Very recently proposed screening function due to Sarkar et al has been used to obtain the screened form factor. The equations of state for Cu, Ta, Mo, W and Pt have been studied up to the pressure of 1000 GPa. The vibrational properties such as phonon dispersion curves (in q and r space), phonon density of states, mode Grüneisen parameters, maximum frequency max, mean frequency , 21/2 = (/ -1)1/2 and fundamental frequency 2 and static properties such as dynamical elastic constants of rhodium and iridium are also calculated. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings has confirmed our formulation. 相似文献
9.
J. K. Baria 《Czechoslovak Journal of Physics》2004,54(4):469-485
A model pseudopotential depending on an effective core radius but otherwise parameter free is used to study the interatomic
interactions, phonon dispersion curves (inq and r-space analysis), phonon density of states, mode Grüneisen parameters, dynamical elastic constants (C
11,C
12 andC
44), bulk modulus (B), shear modulus (C′), deviation from Cauchy relation (C
12–C
44), Poisson’s ratio (σ), Young’s modulus (Y), behavior of phonon frequencies in the elastic limit independent of the direction (Y
1), limiting value in the [110] direction (Y
2), degree of elastic anisotropy (A), maximum frequencyω
max, mean frequency 〈ω〉, 〈ω
2〉1/2=(〈ω〉/〈ω
−1〉)1/2, fundamental frequency 〈ω
2〉, and propagation velocities of the elastic constants in Cu, Ag, Au, Ni, Pd, and Pt. The contribution of s-like electrons
is calculated in the second-order perturbation theory for the model potential while that 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 has proved the ability of our model
potential for predicting a large number of physical properties of transition metals. 相似文献
10.
J.K. Baria 《Czechoslovak Journal of Physics》2004,54(6):677-695
A model pseudopotential depending on an effective core radius but otherwise parameter free is used to study the binding energy, equation of state, ion-ion interaction, phonon dispersion curves (q-space and r-space analysis), phonon density of states, Debye temperature, mode Grüneisen parameters, dynamical elastic constants, Debye-Waller factor, mean-square displacement, Debye-Waller temperature parameter and propagation velocities of elastic waves of some fcc f-shell metals La, Yb, Ce, and Th. The contribution of the s-like electrons is calculated in the second-order perturbation theory for the model potential while d- and f-like electron is taken into account by introduction of repulsive short-range Born-Mayer term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The parameter of the potential is evaluated by zero pressure condition. Which is independent of any fitting procedure. An excellent agreement between theoretical investigations and experimental findings prove the ability of the potential for d- and f-shell metals exclusively. 相似文献