Anharmonic effective potential

Analytical expressions for the anharmonic effective potential, local force constant, Displacement-displacement Correlation Function (DCF) CR and Debye-Waller factor described by the Mean Square Relative Displacement (MSRD) σ2 and by the Mean Square Displacement (MSD) u2of bcc crystals in the X-ray Absorption Fine Structure (XAFS) have been derived. The effective interatomic potential of the system has been considered by taking into account the influences of nearest atomic neighbors, and it contains the Morse potential characterizing the interaction of each pair of atoms.

8p 12120609 01-06-2020 14 2   Download

We have investigated the thermodynamic properties of the cubic zirconia ZrO2 using the statistical moment method in the statistical physics. The free energy, thermal lattice expansion coefficient, specific heats at the constant volume and those at the constant pressure, CV and CP , are derived in closed analytic forms in terms of the power moments of the atomic displacements.

16p 12120609 01-06-2020 10 1   Download

High-order anharmonic effective potentials and four EXAFS cumulants have been studied taking into account the influence of the nearest neighbors of absorbing and backscattering atoms by Analytical expressions of th quantum potential expanded in the fourth order which influences from the 4thcumulants. Numerical results for Ni are found to be in good a experiment and the classical theory.

6p advanger2 06-05-2018 35 0   Download

Anharmonic effective potential, effective local force constant, thermal expansion coefficient, three leading cumulants, and EXAFS (Extended X-ray Absorption Fine Structure) of hcp crystals have been studied. Analytical expressions for these quantities have been derived. Numerical calculations have been carried out for Zn and Cd. They show a good agreement with experiment results measured at HASYLAB (DESY, Germany) and unnegligible anharmonic effects in the considered quantities.

7p tuanlocmuido 19-12-2012 51 2   Download

A new procedure for calculation and analysis of XAFS (X-ray Absorption Fine Structure) cumulants of hcp crystals containing dopant atom has been derived based on quantum statistical theory with generalized anharmonic correlated Einstein model. Analytical expressions for effective local force constants, correlated Einstein frequency and temperature, first cumulant or net thermal expansion, second cumulant or Debye Waller factor and third cumulant of hcp crystals containing dopant atom have been derived.

7p tuanlocmuido 19-12-2012 38 3   Download