Skip to content
GitLab
Explore
Sign in
Register
Primary navigation
Search or go to…
Project
lectures
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container Registry
Model registry
Operate
Environments
Monitor
Incidents
Service Desk
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
Solid state physics
lectures
Commits
f5ea076c
Verified
Commit
f5ea076c
authored
4 years ago
by
Anton Akhmerov
Browse files
Options
Downloads
Patches
Plain Diff
formatting and rephrasing
parent
00da591d
No related branches found
Branches containing commit
No related tags found
No related merge requests found
Pipeline
#60423
failed
4 years ago
Stage: build
Stage: deploy
Changes
2
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
src/6_bonds_and_spectra.md
+12
-18
12 additions, 18 deletions
src/6_bonds_and_spectra.md
src/figures/interatomic_interaction.svg
+14
-24
14 additions, 24 deletions
src/figures/interatomic_interaction.svg
with
26 additions
and
42 deletions
src/6_bonds_and_spectra.md
+
12
−
18
View file @
f5ea076c
...
...
@@ -37,6 +37,7 @@ In the previous lecture, we observed that the diatomic molecule's bonding energy
However, the trend is unphysical; the two atoms must start repelling eventually (at least when the nuclei get close, but really already much earlier).

Hence from now on, we consider an interatomic repulsion between atoms that get sufficiently close.
## First steps towards phonons
...
...
@@ -45,13 +46,11 @@ The atoms are in equilibrium at the botom of the interatomic potential.
Let the bottom of the potential be $U = U_0$ at the interatomic distance $r = a$.

<!--
Change delta_r to r in figrue and convert to python format
-->
Near the minimum, the potential is approximately parabolic. We show this by Taylor expanding the interatomic potential around the minimum:
$$
U = U_0 +
\f
rac{
\k
appa}{2!} (r - a)^2 -
\f
rac{
\k
appa_3}{3!} (r - a)
^3
+
\l
dots
U = U_0 +
\f
rac{
\k
appa}{2!} (r - a)^2 -
\f
rac{
\k
appa_3}{3!} (r - a)
³
+
…
$$
Up to second order, the potential is quadratic and gives rise to a harmonic equations of motion.
...
...
@@ -68,34 +67,29 @@ For this reason, we approximate the interatomic potential around the minimum to
Given the quadratic interatomic potential, the material responds with a returning force:
$$
\b
egin{align}
F &= -
\f
rac{
\m
athrm{d} U}{
\m
athrm{d} r}
\B
igr|_{r = a+
\d
elta r}
\\
&=
\k
appa a
\f
rac{
\d
elta L}{L}.
\e
nd{align}
F = -
\f
rac{
\m
athrm{d} U}{
\m
athrm{d} r}
\B
igr|_{r = a+
\d
elta r} =
\k
appa a
\f
rac{
\d
elta L}{L}.
$$
We use t
his result
to calculate the material
s
*compressibility*
:
T
his result
directly leads us to a macroscopic material parameter, it
s
*compressibility*
:
$$
\b
egin{align}
\b
eta &
\e
quiv -
\f
rac{1}{L}
\f
rac{
\p
artial L}{
\p
artial F}
\\
&=
\f
rac{1}{
\k
appa a}.
\e
nd{align}
\b
eta
\e
quiv -
\f
rac{1}{L}
\f
rac{
\p
artial L}{
\p
artial F}=
\f
rac{1}{
\k
appa a}.
$$
T
he compressibility allows us to calculate the speed of sound by using the
following
relation:
Furthermore, t
he compressibility allows us to calculate the speed of sound by using the relation:
$$
v =
\s
qrt{
\f
rac{1}{
\r
ho
\b
eta}},
$$
where $
\r
ho$ is the
mass
density of the material.
B
y using mass density relation $
\r
ho = m/a$ (in 1D), we obtain the speed of sound
where $
\r
ho$ is the density of the material.
B
ecause $
\r
ho = m/a$ (in 1D), we finally arrive to the expression for the speed of sound, derived from the atomic properties:
$$
v =
\s
qrt{
\f
rac{
\k
appa a^2}{m}}.
$$
Th
e result might look familiar!
Th
is way we can already see how phonon heat capacity emerges from the microscopic material structure.
### Thermal expansion
Let us consider the Taylor expansion of the interatomic potential around minimum to the third order.
On top of the harmonic term, we now also have the anharmonic term $
\
f
rac{
\
k
appa_3
}{3!}
(r-a)^3$.
On top of the harmonic term, we now also have the anharmonic term $
\k
appa_3(r-a)^3
/6
$.
We compare the interatomic potential up to the second-order with the third-order expansion in the figure below.
Notice that the second-order approximation is symmetric around the minimum while the third-order term is not.
<!--
...
...
This diff is collapsed.
Click to expand it.
src/figures/interatomic_interaction.svg
+
14
−
24
View file @
f5ea076c
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<!-- Created with Inkscape (http://www.inkscape.org/) -->
<svg
xmlns:dc=
"http://purl.org/dc/elements/1.1/"
xmlns:cc=
"http://creativecommons.org/ns#"
...
...
@@ -14,7 +12,7 @@
viewBox=
"0 0 308.24951 116.24965"
id=
"svg4273"
version=
"1.1"
inkscape:version=
"
0.92.2 (5c3e80d
, 20
17
-0
8
-0
6
)"
inkscape:version=
"
1.0.1 (3bc2e813f5
, 20
20
-0
9
-0
7
)"
sodipodi:docname=
"interatomic_interaction.svg"
>
<sodipodi:namedview
id=
"base"
...
...
@@ -24,20 +22,21 @@
inkscape:pageopacity=
"0.0"
inkscape:pageshadow=
"2"
inkscape:zoom=
"3.959798"
inkscape:cx=
"
63.742026
"
inkscape:cx=
"
238.54754
"
inkscape:cy=
"41.752273"
inkscape:document-units=
"px"
inkscape:current-layer=
"layer1"
showgrid=
"false"
inkscape:window-width=
"18
53
"
inkscape:window-height=
"10
25
"
inkscape:window-x=
"
6
7"
inkscape:window-width=
"18
48
"
inkscape:window-height=
"10
16
"
inkscape:window-x=
"7
2
"
inkscape:window-y=
"27"
inkscape:window-maximized=
"1"
fit-margin-top=
"0"
fit-margin-left=
"0"
fit-margin-right=
"0"
fit-margin-bottom=
"0"
/>
fit-margin-bottom=
"0"
inkscape:document-rotation=
"0"
/>
<defs
id=
"defs4275"
>
<marker
...
...
@@ -100,20 +99,11 @@
id=
"path4155-7"
d=
"M 54.523466,330.18345 H 356.71194"
style=
"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.48831511;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1;marker-end:url(#Arrow1Lend-3)"
/>
<g
id=
"g5083"
transform=
"translate(154.55334,155.56349)"
>
<path
id=
"path5044"
d=
"m 196.80714,195.4179 -0.2125,0.0625 -0.2125,0.0625 -0.2,0.0875 -0.2,0.075 -0.2,0.1 -0.1875,0.1125 -0.1875,0.1125 -0.1875,0.1125 -0.175,0.1375 -0.1625,0.1375 -0.175,0.1375 -0.15,0.15 -0.1625,0.1625 -0.1375,0.15 -0.15,0.175 -0.125,0.175 -0.1375,0.175 -0.1125,0.175 -0.1125,0.1875 -0.1125,0.1875 -0.1,0.1875 -0.0875,0.1875 -0.0875,0.2 -0.075,0.2 -0.0625,0.2 -0.0625,0.2 -0.05,0.2 -0.0375,0.2 -0.0375,0.2 -0.025,0.2 -0.0125,0.2 v 0.1875 c 0,1.925 1.2875,3 2.725,3 l 0.0125,-0.3625 c -0.7,0 -1.7,-0.4625 -1.7,-2.1375 0,-1.1625 0.6625,-4.55 3.1,-5.1875 v 0 c 0.6875,1.4125 0.95,1.95 0.95,3.1125 0,1.4 -0.75,4.2125 -2.35,4.2125 l -0.0125,0.3625 c 2.1125,0 3.55,-2.9 3.55,-5.2875 0,-1.6125 -0.75,-2.6 -1.2,-3.2 -0.6625,-0.8375 -1.7375,-2.225 -1.7375,-3.075 0,-0.3125 0.225,-0.85 1.0125,-0.85 0.5625,0 0.9,0.2 1.4375,0.5 0.1625,0.1125 0.575,0.35 0.8125,0.35 0.375,0 0.6375,-0.3875 0.6375,-0.6625 0,-0.35 -0.2625,-0.4 -0.8875,-0.5375 -0.85,-0.1875 -1.1,-0.1875 -1.4,-0.1875 -0.3125,0 -2.0625,0 -2.0625,1.8375 0,0.875 0.45,1.9 1.05,3.075 z"
inkscape:connector-curvature=
"0"
style=
"font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;letter-spacing:normal;word-spacing:normal;text-anchor:start;fill:#000000;fill-opacity:1;fill-rule:evenodd;stroke:#000000;stroke-width:0;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10.43299961;stroke-dasharray:none;stroke-dashoffset:0;stroke-opacity:1"
/>
<path
id=
"path5046"
d=
"m 207.55714,195.9054 -0.05,0.0125 -0.05,0.0125 -0.05,0.0125 -0.0375,0.0125 -0.05,0.025 -0.0375,0.0125 -0.05,0.025 -0.0375,0.0125 -0.0375,0.025 -0.0375,0.025 -0.0375,0.025 -0.0375,0.025 -0.025,0.025 -0.0375,0.0375 -0.025,0.025 -0.025,0.025 -0.025,0.0375 -0.025,0.025 -0.025,0.0375 -0.025,0.025 -0.0125,0.0375 -0.0125,0.0375 -0.025,0.0375 -0.0125,0.025 -0.0125,0.0375 -0.0125,0.0375 v 0.0375 l -0.0125,0.0375 v 0.0375 l -0.0125,0.0375 v 0.0375 0.0375 c 0,0.425 0.3375,0.575 0.5875,0.575 0.5,0 0.9125,-0.4375 0.9125,-0.975 0,-0.575 -0.55,-1.075 -1.45,-1.075 -0.7125,0 -1.5375,0.325 -2.2875,1.4125 -0.125,-0.95 -0.85,-1.4125 -1.5625,-1.4125 -0.7,0 -1.0625,0.5375 -1.275,0.9375 -0.3,0.6375 -0.575,1.7125 -0.575,1.8125 0,0.0625 0.075,0.1625 0.2,0.1625 0.1375,0 0.1625,-0.025 0.2625,-0.4375 0.275,-1.075 0.6125,-2.1125 1.325,-2.1125 0.4375,0 0.5625,0.3 0.5625,0.825 0,0.3875 -0.175,1.0875 -0.3,1.65 l -0.5125,1.9375 c -0.0625,0.3375 -0.2625,1.1375 -0.35,1.4625 -0.125,0.475 -0.325,1.3125 -0.325,1.4 0,0.25 0.2,0.45 0.4625,0.45 0.2,0 0.5375,-0.125 0.65,-0.4875 0.05,-0.1375 0.7125,-2.85 0.825,-3.2625 0.0875,-0.3875 0.2,-0.7625 0.2875,-1.1625 0.075,-0.25 0.1375,-0.5375 0.2,-0.775 0.05,-0.1625 0.5375,-1.0375 0.975,-1.425 0.225,-0.2 0.6875,-0.6125 1.425,-0.6125 0.2875,0 0.575,0.05 0.8,0.2125 z"
inkscape:connector-curvature=
"0"
style=
"font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;letter-spacing:normal;word-spacing:normal;text-anchor:start;fill:#000000;fill-opacity:1;fill-rule:evenodd;stroke:#000000;stroke-width:0;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10.43299961;stroke-dasharray:none;stroke-dashoffset:0;stroke-opacity:1"
/>
</g>
<path
id=
"path5046"
d=
"m 350.86048,347.71889 -0.05,0.0125 -0.05,0.0125 -0.05,0.0125 -0.0375,0.0125 -0.05,0.025 -0.0375,0.0125 -0.05,0.025 -0.0375,0.0125 -0.0375,0.025 -0.0375,0.025 -0.0375,0.025 -0.0375,0.025 -0.025,0.025 -0.0375,0.0375 -0.025,0.025 -0.025,0.025 -0.025,0.0375 -0.025,0.025 -0.025,0.0375 -0.025,0.025 -0.0125,0.0375 -0.0125,0.0375 -0.025,0.0375 -0.0125,0.025 -0.0125,0.0375 -0.0125,0.0375 v 0.0375 l -0.0125,0.0375 v 0.0375 l -0.0125,0.0375 v 0.0375 0.0375 c 0,0.425 0.3375,0.575 0.5875,0.575 0.5,0 0.9125,-0.4375 0.9125,-0.975 0,-0.575 -0.55,-1.075 -1.45,-1.075 -0.7125,0 -1.5375,0.325 -2.2875,1.4125 -0.125,-0.95 -0.85,-1.4125 -1.5625,-1.4125 -0.7,0 -1.0625,0.5375 -1.275,0.9375 -0.3,0.6375 -0.575,1.7125 -0.575,1.8125 0,0.0625 0.075,0.1625 0.2,0.1625 0.1375,0 0.1625,-0.025 0.2625,-0.4375 0.275,-1.075 0.6125,-2.1125 1.325,-2.1125 0.4375,0 0.5625,0.3 0.5625,0.825 0,0.3875 -0.175,1.0875 -0.3,1.65 l -0.5125,1.9375 c -0.0625,0.3375 -0.2625,1.1375 -0.35,1.4625 -0.125,0.475 -0.325,1.3125 -0.325,1.4 0,0.25 0.2,0.45 0.4625,0.45 0.2,0 0.5375,-0.125 0.65,-0.4875 0.05,-0.1375 0.7125,-2.85 0.825,-3.2625 0.0875,-0.3875 0.2,-0.7625 0.2875,-1.1625 0.075,-0.25 0.1375,-0.5375 0.2,-0.775 0.05,-0.1625 0.5375,-1.0375 0.975,-1.425 0.225,-0.2 0.6875,-0.6125 1.425,-0.6125 0.2875,0 0.575,0.05 0.8,0.2125 z"
inkscape:connector-curvature=
"0"
style=
"font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;letter-spacing:normal;word-spacing:normal;text-anchor:start;fill:#000000;fill-opacity:1;fill-rule:evenodd;stroke:#000000;stroke-width:0;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10.433;stroke-dasharray:none;stroke-dashoffset:0;stroke-opacity:1"
/>
<path
style=
"font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;letter-spacing:normal;word-spacing:normal;text-anchor:start;fill:#000000;fill-opacity:1;fill-rule:evenodd;stroke:#000000;stroke-width:0;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10.43299961;stroke-dasharray:none;stroke-dashoffset:0;stroke-opacity:1"
inkscape:connector-curvature=
"0"
...
...
@@ -143,7 +133,7 @@
style=
"fill:none;stroke:#ff0000;stroke-width:2.81249991;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-miterlimit:4;stroke-dasharray:5.62499982,2.81249991;stroke-dashoffset:0"
/>
<text
xml:space=
"preserve"
style=
"font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;font-size:16.9458
3893
px;line-height:1.25;font-family:cmr10;-inkscape-font-specification:cmr10;letter-spacing:0px;word-spacing:0px;fill:#000000;fill-opacity:1;stroke:none;stroke-width:0.42364
594
"
style=
"font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;font-size:16.9458px;line-height:1.25;font-family:cmr10;-inkscape-font-specification:cmr10;letter-spacing:0px;word-spacing:0px;fill:#000000;fill-opacity:1;stroke:none;stroke-width:0.42364
6
"
x=
"171.10158"
y=
"346.20245"
id=
"text840"
><tspan
...
...
@@ -151,6 +141,6 @@
id=
"tspan838"
x=
"171.10158"
y=
"346.20245"
style=
"font-style:italic;font-variant:normal;font-weight:normal;font-stretch:normal;font-family:cmr10;-inkscape-font-specification:cmr10;stroke-width:0.42364
594
"
>
a
</tspan></text>
style=
"font-style:italic;font-variant:normal;font-weight:normal;font-stretch:normal;font-family:cmr10;-inkscape-font-specification:cmr10;stroke-width:0.42364
6
"
>
a
</tspan></text>
</g>
</svg>
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment