Molecular-dynamics simulation on simple fluids: Departure from linearized hydrodynamic behavior of the dynamical structure factor

1994 ◽  
Vol 50 (2) ◽  
pp. 1336-1340 ◽  
Author(s):  
E. Enciso ◽  
N. G. Almarza ◽  
V. del Prado ◽  
F. J. Bermejo ◽  
E. López Zapata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structure Factor ◽  
Dynamics Simulation ◽  
Dynamical Structure ◽  
Dynamical Structure Factor ◽  
Hydrodynamic Behavior ◽  
Simple Fluids

A Two-Dimensional Structure Factor Calculation for the Cu-1 Plane in YBa2Cu3O6

1998 ◽  
Vol 12 (29n31) ◽  
pp. 3091-3094
Author(s):  
Taner Edis ◽  
J. D. Fan ◽  
D. Bagayoko ◽  
J. T. Wang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Structure Factor ◽  
Dynamics Simulation ◽  
Square Lattice ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
2D Structure ◽  
Screened Coulomb Potential

The anisotropic radial distribution function and two-dimensional (2D) structure factor was calculated for the Cu-1 plane in YBa2Cu3O 6+x when x ≈ 0, based on data generated by a molecular dynamics simulation. The results indicate a stable square lattice and support the validity of layered two-dimensional screened Coulomb potential used in the simulation.

scholarly journals Dynamics of a Nonlinear Diatomic Chain. III. A Molecular Dynamics Study

1985 ◽  
Vol 38 (2) ◽  
pp. 191 ◽  
Author(s):  
BI Henry ◽  
J Oitmaa
Keyword(s):  
Molecular Dynamics ◽  
Structure Factor ◽  
Structural Phase ◽  
Central Peak ◽  
Dynamical Structure ◽  
Dynamical Structure Factor ◽  
Displacement Fields ◽  
Diatomic Chain ◽  
Displacement Pattern ◽  
Lattice Displacement

We investigate the dynamics and the statistical mechanics of a nonlinear diatomic model for a solid which may undergo a displacive structural phase transition (DSPT), using the molecular dynamics (MD) technique. Snapshots of the lattice displacement pattern reveal the presence of kinks at low temperatures. MD collision experiments show that the kinks exhibit soliton-like behaviour. Phonon wave packets are observed to pass through kinks and kinks and anti-kinks interact with one another with little distortion. The MD data are used to calculate the dynamical structure factor for the displacement fields in the diatomic chain. The dynamical structure factor is found to exhibit a central peak when the lattice displacement pattern is dominated by kinks. At small but finite wave vectors the central peak splits producing a new excitation branch in addition to the usual soft-mode phonon side-band. The central peak does not arise from self-consistent phonons but is dependent on the presence of kinks. The height of the peak increases and the width of the peak decreases as the temperature goes to zero.

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