EFFECT OF LATTICE DISTORTION ON THE DEBYE–WALLER FACTOR: I. EXTENDED INTERNAL DEFECTS

1967 ◽  
Vol 45 (8) ◽  
pp. 2651-2660 ◽  
Author(s):  
J. Vail

A model is introduced in which a Mössbauer atom in an extended internal defect is replaced by a point defect in a perfect lattice, with coupling equal to that in the extended defect. Lattice distortions are considered which are typical for extended defects, with 5 and 10% dilatation and compression, effective coupling constants in nearest-neighbor harmonic approximation are estimated for these cases for a monatomic cubic crystal with Morse potential interaction, and Visscher's data are then used to estimate the fractional change in the Debye–Waller factor, e−2W. Decreases of 14 and 38% are found in e−2W for 5 and 10%, respectively, of lattice dilatation in extended defects, using parameters that are typical of monatomic metals.

1967 ◽  
Vol 45 (8) ◽  
pp. 2661-2670 ◽  
Author(s):  
J. Vail

The lattice distortion which occurs at the surface of a monatomic metal is investigated by considering a simple cubic model based on a Morse potential interaction between pairs of atoms. Effective nearest-neighbor harmonic coupling constants are estimated for the following cases: (a) an atom in an infinite monatomic cubic crystal; (b) an atom in the surface layer of a semi-infinite monatomic cubic crystal, taking account of lattice distortion, and considering vibrations both parallel and perpendicular to the surface; and (c) an atom cn the surface, vibrating perpendicular to the surface. From these results the relative magnitudes of the Debye–Waller factor are estimated for the various cases. It is found that this model, in contrast to purely harmonic-force models, has the Debye–Waller factor for vibrations parallel to the surface greater than the bulk value. Also, comparison with the results of other models suggests that surface lattice distortion reduces the Debye–Waller factor from the bulk value by about as much as does the creation of a surface itself, ignoring the attendant lattice distortion.


2019 ◽  
Vol 75 (4) ◽  
pp. 624-632 ◽  
Author(s):  
Cristiano Malica ◽  
Andrea Dal Corso

The Debye–Waller factor explains the temperature dependence of the intensities of X-ray or neutron diffraction peaks. It is defined in terms of the B matrix whose elements B αβ are mean-square atomic displacements in different directions. These quantities, introduced in several contexts, account for the effects of temperature and quantum fluctuations on the lattice dynamics. This paper presents an implementation of the B factor (8π2 B αβ) in the thermo_pw software, a driver of Quantum ESPRESSO routines that provides several thermodynamic properties of materials. The B factor can be calculated from the ab initio phonon frequencies and displacements or can be estimated, although less accurately, from the elastic constants, using the Debye model. The B factors are computed for a few elemental crystals: silicon, ruthenium, magnesium and cadmium; the harmonic approximation at fixed geometry is compared with the quasi-harmonic approximation where the B factors are calculated accounting for thermal expansion. The results are compared with the available experimental data.


2006 ◽  
Vol 20 (25n27) ◽  
pp. 4111-4116 ◽  
Author(s):  
KEI-ICHIRO MURAI ◽  
YASUHIRO AKUNE ◽  
YOHEI SUZUKI ◽  
TOSHIHIRO MORIGA ◽  
ICHIRO NAKABAYASHI

Ruthenium dioxide which has a rutile-type structure is an important material in a viewpoint of electronic and magnetic properties. RuO 2 has a negative thermal expansion along c-axis in the high temperature region above room temperature. In this study, we could obtain detailed information about the thermal vibration of atoms by the analysis of EXAFS Debye-Waller factors. EXAFS analysis provides an effective pair potential with temperature dependent shape with Debye-Waller factor. The distance between second-nearest neighbor atoms ( Ru - Ru ) are equal to the length of c-axis in unit cell. It has become apparent that Ru - O bonds in RuO 6 octahedron are much stronger than the interaction between the second-nearest neighbor atoms ( Ru - Ru ) as same as FeF 2 in fluorides. Those results suggest that the negative thermal expansion along c-axis is caused by those weak interactions between second-nearest neighbor atoms ( Ru - Ru ).


2017 ◽  
Vol 73 (2) ◽  
pp. 151-156 ◽  
Author(s):  
Kun-lun Wang ◽  
Xian-bin Huang ◽  
Jing Li ◽  
Qiang Xu ◽  
Jia-kun Dan ◽  
...  

In an increasing number of cases the harmonic approximation is incommensurate with the quality of Bragg diffraction data, while results of the anharmonic Debye–Waller factor are not typically available. This paper presents a Monte Carlo computation of a Taylor expansion of an anharmonic Debye–Waller factor with respect to temperature up to the fourth order, where the lattice was a face-centred cubic lattice and the atomic interaction was described by the Lennard–Jones potential. The anharmonic Debye–Waller factor was interpreted in terms of cumulants. The results revealed three significant points. Firstly, the leading term of anharmonicity had a negative contribution to the Debye–Waller factor, which was confirmed by Green's function method. Secondly, the fourth-order cumulants indicated a non-spherical probability density function. Thirdly, up to the melting point of two different densities, the cumulants up to the fourth order were well fitted by the Taylor expansion up toT4, which suggested that the Debye–Waller factor may be calculated by perturbation expansion up to the corresponding terms. In conclusion, Monte Carlo simulation is a useful approach for calculating the Debye–Waller factor.


1980 ◽  
Vol 58 (3) ◽  
pp. 384-387 ◽  
Author(s):  
A. Ramanand ◽  
R. Ramji Rao

The Debye–Waller factor has been calculated as a function of temperature for the four hexagonal close-packed (hcp) metals cobalt, ruthenium, erbium, and scandium, using a lattice-dynamical model to evaluate the normal mode frequencies and eigenvectors in the harmonic approximation. The calculation of the anisotropic temperature factors for these metals requires a knowledge of the eigenvectors for the various normal modes of vibration. The frequency distribution function is also used to calculate the mean-square amplitude of displacement of the atoms, in the cubic approximation. The first and second negative moments of the distribution function are used to calculate the low- and high-temperature limits of [Formula: see text], respectively. The value of the Lindemann parameter obtained from the present calculations is consistent with the value quoted by Gschneidner.


1995 ◽  
Vol 02 (02) ◽  
pp. 255-268 ◽  
Author(s):  
L. LOZZI ◽  
M. PASSACANTANDO ◽  
P. PICOZZI ◽  
S. SANTUCCI ◽  
M. DE CRESCENZI

Detailed extended oscillating features above the Cu M2,3VV Auger transition, recently named EXFAS (Extended Fine Auger Structure), and above the Cu M2,3 core edge, named EELFS (Electron Energy-Loss Fine Structure), on the polycrystalline Cu surface have been compared to assess the short-range nature of the EXFAS features. To obtain the structural information in terms of Debye-Waller factor, interatomic distance, anharmonic effects, backscattering amplitude, and phase-shift functions, the data analysis has been performed following the EXAFS (Extended X-ray Absorption Fine Structure) procedure. The intensity of the extended structures decreases strongly when the temperature increases. In both cases no difference, as a function of temperature, in the nearest-neighbor distance was observed but a sizeable increase of the Debye-Waller factor was observed. The Debye-Waller factor has been fitted, as a function of temperature, to obtain the Debye temperature. The main result shows that the EELFS spectroscopy mainly investigates the bulk properties because of the high mean free path of the analyzed electrons. On the contrary, the Debye-Waller factor obtained from the analysis on the EXFAS structures, which are due to the first 2–4 atomic layers, is greater than that obtained from the EELFS analysis because of the greater movement of the surface atoms with respect to the bulk atoms. The close analogy between the EELFS and EXFAS structural results confirms that the extended features above the Auger transition are dominated by a genuine autoionization effect rather than by a diffraction process and/or a density-of-state effects which modulate the background of the secondary emitted electrons. Our interpretation is confirmed by the complete lack of the extended Auger features in the electron yield spectrum, N(E), when a monochromatic X-ray source is used.


1998 ◽  
Vol 524 ◽  
Author(s):  
M. C. Ridgway ◽  
C. J. Glover ◽  
G. J. Foran ◽  
K. M. Yu

ABSTRACTThe structural parameters of stoichiometric, amorphous GaAs have been determined with extended x-ray absorption fine structure (EXAFS) measurements performed in transmission mode at 10K. Amorphous GaAs samples were fabricated with a combination of epitaxial growth, ion implantation and selective chemical etching. Relative to a crystalline sample, the nearest-neighbor bond length and Debye-Waller factor both increased for amorphous material. In contrast, the coordination numbers about both Ga and As atoms in the amorphous phase decreased to ˜3.85 atoms from the crystalline value of four. All structural parameters were independent of implantation conditions and as a consequence, were considered representative of intrinsic, amorphous GaAs as opposed to an implantation-induced extrinsic structure.


Author(s):  
T. Geipel ◽  
W. Mader ◽  
P. Pirouz

Temperature affects both elastic and inelastic scattering of electrons in a crystal. The Debye-Waller factor, B, describes the influence of temperature on the elastic scattering of electrons, whereas the imaginary part of the (complex) atomic form factor, fc = fr + ifi, describes the influence of temperature on the inelastic scattering of electrons (i.e. absorption). In HRTEM simulations, two possible ways to include absorption are: (i) an approximate method in which absorption is described by a phenomenological constant, μ, i.e. fi; - μfr, with the real part of the atomic form factor, fr, obtained from Hartree-Fock calculations, (ii) a more accurate method in which the absorptive components, fi of the atomic form factor are explicitly calculated. In this contribution, the inclusion of both the Debye-Waller factor and absorption on HRTEM images of a (Oll)-oriented GaAs crystal are presented (using the EMS software.Fig. 1 shows the the amplitudes and phases of the dominant 111 beams as a function of the specimen thickness, t, for the cases when μ = 0 (i.e. no absorption, solid line) and μ = 0.1 (with absorption, dashed line).


1989 ◽  
Vol 72 (11) ◽  
pp. 1135-1140 ◽  
Author(s):  
R.C. Shukla ◽  
H. Hübschle

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