Commit 567feeb5 authored by Erik Fransson's avatar Erik Fransson

updated figs

parent 0b559420
......@@ -5,7 +5,7 @@ Liquid and solid aluminum
In this first example aluminium will be studied. An EAM potential was
used [Phys. Rev. B 59, 3393 (1999)] to describe both the solid and
liquid phases. The melting point was found to be about 930 K. The
liquid phases. The melting point was found to be about 1000 K. The
lattice parameters used for the NVT MD simulations were found running
NPT and averaging the box length.
......@@ -31,8 +31,8 @@ below if running the :program:`dynasor` scripts as are.
In the figure the structure factor :math:`S(q)` is shown.
.. figure:: figs/Al_liquid/Al_liquid_static.png
:scale: 120 %
.. figure:: figs/Al_liquid/Al_liquid_Sq.png
:scale: 15 %
:align: center
Structure factor :math:`S(q)` computed by running
......@@ -58,7 +58,7 @@ Figure 3 of :cite:`Mokshin`. The clear dispersion in
of :cite:`Mokshin`.
.. figure:: figs/Al_liquid/Al_liquid_heatmap.png
:scale: 120 %
:scale: 100 %
:align: center
Dynamical structure factor (a), longitudinal current (b) and
......@@ -73,51 +73,35 @@ of :cite:`Mokshin`.
Crystalline
===========
.. todo::
Update these old figures.
In this example we look at alumnium below the melting
point at :math:`T=300K`. The crystal structure is face-centered-cubic
(fcc) and :math:`q`-space sampling was done along three paths
.. math:: L=\frac{2\pi}{a}
\Big(\frac{1}{2},\frac{1}{2},\frac{1}{2}\Big) \quad , \quad
K=\frac{2\pi}{a} \Big(\frac{3}{4},\frac{3}{4},0\Big)
Since the sampling along a path is much faster than doing a spherical
average the number of atoms used here is 6912 (12x12x12 fcc).
In this example we look at alumnium (FCC) below the melting
point at :math:`T=300K`. Since the sampling along a path is much faster than
doing a spherical average the number of atoms used here is 6912 (12x12x12 fcc).
The transverse and longitudinal current correlation is shown both in
time and frequency between :math:`\Gamma` and K. Here the
:math:`q`-value is between 0 and 1 and represent how far along the
path you are.
time and frequency for a single q-point. Fits to the analytical functions
are also shown.
.. figure:: figs/Al_solid/C_ktw_GK.png
:scale: 50 %
.. figure:: figs/Al_solid/fit_illustration.png
:scale: 80 %
:align: center
Current correlations between :math:`\Gamma` and K in both time
(top) and frequency .
Longitudinal and transverse current correlations in both time and frequency.
Looking at the current correlations in time we see that the
longitudinal is oscillating with one frequency and the transverse with
many. This agrees with what is seen in the frequency domain.
two. This agrees with what is seen in the frequency domain.
The sum of the longitudinal and transverse current correlation is seen
below together with the phonon dispersion calculated, using the same
potential, by phonopy.
.. figure:: figs/Al_solid/dispersion_T300.png
:scale: 50 %
.. figure:: figs/Al_solid/current_heatmap_T300.png
:scale: 70 %
:align: center
Sum of the longitudinal and transverse current show along the path
L to :math:`\Gamma` to K. The black dots indicate the results from
phonopy calculations.
Sum of the longitudinal and transverse current heatmaps.
The agreement with the phonon dispersion calculated with phonopy is
very good. The fact that there is discrete :math:`q`-values which give
rise to high intensitiy is due to the finite supercell size not
supporting all kinds of oscillations.
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LCb setrgbcolor
858 924 M
0 63 V
0 3788 R
0 -63 V
stroke
858 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 0)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
1453 924 M
0 63 V
0 3788 R
0 -63 V
stroke
1453 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 10)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
2047 924 M
0 63 V
0 3788 R
0 -63 V
stroke
2047 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 20)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
2642 924 M
0 63 V
0 3788 R
0 -63 V
stroke
2642 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 30)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
3236 924 M
0 63 V
0 3788 R
0 -63 V
stroke
3236 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 40)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
3831 924 M
0 63 V
0 3788 R
0 -63 V
stroke
3831 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 50)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
4425 924 M
0 63 V
0 3788 R
0 -63 V
stroke
4425 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 60)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
5020 924 M
0 63 V
0 3788 R
0 -63 V
stroke
5020 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 70)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
5614 924 M
0 63 V
0 3788 R
0 -63 V
stroke
5614 704 M
[ [(Helvetica) 220.0 0.0 true true 0 ( 80)]
] -73.3 MCshow
1.000 UL
LTb
LCb setrgbcolor
6209 924 M
0 63 V