scholarly journals Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

Open Physics ◽  
2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Nguyen Van Hung ◽  
Nguyen Cong Toan ◽  
Nguyen Ba Duc ◽  
Dinh Quoc Vuong
Keyword(s):  
Thermodynamic Properties ◽  
Mean Square Displacement ◽  
Close Relation ◽  
Relative Displacement ◽  
Mean Square ◽  
Many Body ◽  
Zinc Blende ◽  
Semiconductor Compounds ◽  
The Mean ◽  
Analytical Expressions

AbstractThermodynamic properties of semiconductor compounds have been studied based on Debye-Waller factors (DWFs) described by the mean square displacement (MSD) which has close relation with the mean square relative displacement (MSRD). Their analytical expressions have been derived based on the statistical moment method (SMM) and the empirical many-body Stillinger-Weber potentials. Numerical results for the MSDs of GaAs, GaP, InP, InSb, which have zinc-blende structure, are found to be in reasonable agreement with experiment and other theories. This paper shows that an elements value for MSD is dependent on the binary semiconductor compound within which it resides.

Correlation effects studied based on Debye–Waller factors. Application to fcc crystals

2019 ◽  
Vol 33 (20) ◽  
pp. 1950237
Author(s):  
Nguyen Van Hung ◽  
Dinh Quoc Vuong
Keyword(s):  
Mean Square Displacement ◽  
Relative Displacement ◽  
Debye Model ◽  
Atomic Interaction ◽  
Single Pair ◽  
Mean Square ◽  
Correlation Effects ◽  
Many Body ◽  
The Difference ◽  
Experimental Values

Correlation effects described by the displacement–displacement correlation function [Formula: see text] have been studied based on Debye–Waller factors presented by the mean square displacement (MSD) [Formula: see text] and mean square relative displacement (MSRD) [Formula: see text] in X-ray Absorption Fine Structure. Analytical expressions have been derived for [Formula: see text] based on the anharmonic correlated Debye model (ACDM) and for [Formula: see text] based on anharmonic Debye model (ADM) or uncorrelated Debye model. Many-body effects have been taken into account in the present one-dimensional model by a simple measure based on the anharmonic effective potentials that include interactions of absorber and backscatterer atoms with their nearest neighbors. Morse potential is used for describing single-pair atomic interaction. The reasons for the difference between MSRD and MSD have been discussed in detail. The theory is applied to fcc crystals and can be generalized to any crystal structure. Numerical results for Cu are found to be in good agreement with the experimental values and with those taken from the measured Morse parameters, as well as with the values of [Formula: see text] calculated using the other theories.

scholarly journals THE SIMPLE NONDEGENERATE RELATIVISTIC GAS: STATISTICAL PROPERTIES AND BROWNIAN MOTION

2010 ◽  
Vol 24 (31) ◽  
pp. 6043-6048
Author(s):  
A. SANDOVAL-VILLALBAZO ◽  
A. ARAGONÉS-MUÑOZ ◽  
A. L. GARCÍA-PERCIANTE
Keyword(s):  
Brownian Motion ◽  
Thermodynamic Properties ◽  
Brownian Particle ◽  
Mean Square Displacement ◽  
Statistical Properties ◽  
Velocity Space ◽  
Thermal Bath ◽  
Mean Square ◽  
The Mean ◽  
Relativistic Gas

This paper shows a novel calculation of the mean square displacement of a classical Brownian particle in a relativistic thermal bath. Also, the thermodynamic properties of a nondegenerate simple relativistic gas are reviewed in terms of a treatment performed in velocity space.

scholarly journals Reconstruction of Diffusion Coefficients and Power Exponents from Single Lagrangian Trajectories

Fluids ◽  
2021 ◽  
Vol 6 (3) ◽  
pp. 111
Author(s):  
Leonid M. Ivanov ◽  
Collins A. Collins ◽  
Tetyana Margolina
Keyword(s):  
Black Sea ◽  
Diffusion Coefficients ◽  
Current System ◽  
Mean Square Displacement ◽  
California Current ◽  
The Black Sea ◽  
Mean Square ◽  
California Current System ◽  
The Mean ◽  
Non Gaussian

Using discrete wavelets, a novel technique is developed to estimate turbulent diffusion coefficients and power exponents from single Lagrangian particle trajectories. The technique differs from the classical approach (Davis (1991)’s technique) because averaging over a statistical ensemble of the mean square displacement (<X2>) is replaced by averaging along a single Lagrangian trajectory X(t) = {X(t), Y(t)}. Metzler et al. (2014) have demonstrated that for an ergodic (for example, normal diffusion) flow, the mean square displacement is <X2> = limT→∞τX2(T,s), where τX2 (T, s) = 1/(T − s) ∫0T−s(X(t+Δt) − X(t))2 dt, T and s are observational and lag times but for weak non-ergodic (such as super-diffusion and sub-diffusion) flows <X2> = limT→∞≪τX2(T,s)≫, where ≪…≫ is some additional averaging. Numerical calculations for surface drifters in the Black Sea and isobaric RAFOS floats deployed at mid depths in the California Current system demonstrated that the reconstructed diffusion coefficients were smaller than those calculated by Davis (1991)’s technique. This difference is caused by the choice of the Lagrangian mean. The technique proposed here is applied to the analysis of Lagrangian motions in the Black Sea (horizontal diffusion coefficients varied from 105 to 106 cm2/s) and for the sub-diffusion of two RAFOS floats in the California Current system where power exponents varied from 0.65 to 0.72. RAFOS float motions were found to be strongly non-ergodic and non-Gaussian.

Molecular Dynamics Study of Microscopic Mechanism of Diffusion in Li2SiO3 System

1991 ◽  
Vol 46 (7) ◽  
pp. 616-620 ◽  
Author(s):  
Junko Habasaki
Keyword(s):  
Molecular Dynamics ◽  
Coordination Number ◽  
Md Simulation ◽  
Mean Square Displacement ◽  
Mean Square ◽  
Lithium Ions ◽  
Microscopic Mechanism ◽  
Trapping Model ◽  
The Mean

MD simulation has been performed to learn the microscopic mechanism of diffusion of ions in the Li2SiO3 system. The motion of lithium ions can be explained by the trapping model, where lithium is trapped in the polyhedron and moves with fluctuation of the coordination number. The mean square displacement of lithium was found to correlate well with the net changes in coordination number.

STUDY OF THERMODYNAMIC PROPERTIES OF ZINC-BLENDE-TYPE SEMICONDUCTORS: TEMPERATURE AND PRESSURE DEPENDENCES

2011 ◽  
Vol 25 (12n13) ◽  
pp. 1041-1051 ◽  
Author(s):  
HO KHAC HIEU ◽  
VU VAN HUNG
Keyword(s):  
Nearest Neighbor ◽  
Thermodynamic Quantities ◽  
Atomic Displacements ◽  
Zinc Blende ◽  
The Mean ◽  
Temperature And Pressure ◽  
Analytical Expressions ◽  
Theoretical Results ◽  
Nearest Neighbor Distances ◽  
Statistical Moment Method

Using the statistical moment method (SMM), the temperature and pressure dependences of thermodynamic quantities of zinc-blende-type semiconductors have been investigated. The analytical expressions of the nearest-neighbor distances, the change of volumes and the mean-square atomic displacements (MSDs) have been derived. Numerical calculations have been performed for a series of zinc-blende-type semiconductors: GaAs , GaP , GaSb , InAs , InP and InSb . The agreement between our calculations and both earlier other theoretical results and experimental data is a support for our new theory in investigating the temperature and pressure dependences of thermodynamic quantities of semiconductors.

THE EFFECT OF PREMELTING: STUDY FOR SEMI-INFINITE CRYSTALS AND NANO-SYSTEMS

1994 ◽  
Vol 08 (24) ◽  
pp. 3411-3422 ◽  
Author(s):  
W. SCHOMMERS
Keyword(s):  
Pair Correlation ◽  
Mean Square Displacement ◽  
Phonon Density ◽  
Mean Square ◽  
Phonon Density Of States ◽  
Molecular Dynamics Calculations ◽  
Theory Of Melting ◽  
The Mean ◽  
Dynamical Properties ◽  
Reliable Interaction

The effect of premelting is of particular interest in connection with the theory of melting. In this paper, we discuss the structural and dynamical properties of the surfaces of semi-infinite crystals as well as of nano-clusters, which show the effect of premelting. The investigations are based on molecular-dynamics calculations: different models are used for the systematic study of the effect of premelting. In particular, the behaviour of the following functions have been studied: pair correlation function, generalized phonon density of states, and the mean-square displacement as a function of time. The calculations have been done for krypton since for this substance a reliable interaction potential is available.

Non-Markovian effect of the fractional damping environment and Newton’s second law of motion

2018 ◽  
Vol 32 (19) ◽  
pp. 1850210
Author(s):  
Chun-Yang Wang ◽  
Zhao-Peng Sun ◽  
Ming Qin ◽  
Yu-Qing Xu ◽  
Shu-Qin Lv ◽  
...  
Keyword(s):  
Diffusion Process ◽  
Mean Square Displacement ◽  
Dynamical Analysis ◽  
Second Law ◽  
Mean Square ◽  
Fractional Damping ◽  
Dynamical Mechanism ◽  
Brownian Particles ◽  
The Mean ◽  
Dissipative Environments

We report, in this paper, a recent study on the dynamical mechanism of Brownian particles diffusing in the fractional damping environment, where several important quantities such as the mean square displacement (MSD) and mean square velocity are calculated for dynamical analysis. A particular type of backward motion is found in the diffusion process. The reason of it is analyzed intrinsically by comparing with the diffusion in various dissipative environments. Results show that the diffusion in the fractional damping environment obeys the Langevin dynamics which is quite different form what is expected.

Transient Response of a Shear Beam to Correlated Random Boundary Excitation

1977 ◽  
Vol 44 (3) ◽  
pp. 487-491 ◽  
Author(s):  
S. F. Masri ◽  
F. Udwadia
Keyword(s):  
Time Delays ◽  
Spectral Characteristics ◽  
Mean Square Displacement ◽  
Dimensionless Time ◽  
Mean Square ◽  
Random Boundary ◽  
Mean Square Response ◽  
Shear Beam ◽  
The Mean ◽  
Support Motion

The transient mean-square displacement, slope, and relative motion of a viscously damped shear beam subjected to correlated random boundary excitation is presented. The effects of various system parameters including the spectral characteristics of the excitation, the delay time between the beam support motion, and the beam damping have been investigated. Marked amplifications in the mean-square response are shown to occur for certain dimensionless time delays.

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