Solutions for Homework 4

October 6, 2006

1 Kittel 3.8 - Young’s modulus and Poison ratio

As shown in the figure stretching a cubic crystal in the x direction with a
stress Xx causes a strain exx = δl/l and eyy = ezz = −δw/w. (Note minus
sign - defined so that δw > 0 as in the text.) The key is that the stress
in the y and z directions is zero. Then Y y = C12 exx + C12 ezz + C11 eyy =
C12 exx + (C12 + C11 )eyy = 0
Poisson ratio:
δw/w eyy C12
=− =
δl/l exx C11 + C12
Now consider Xx = C11 exx + C12 ezz + C12 eyy = C11 exx + 2C12 eyy = (C11 +
eyy
2C12 exx )exx . Then Young’s modulus: Y = eXx xx
= C11 − 2C12 C11C+C12
12
which
with a little algebra can be transformed to:
(C11 − C12 )(C11 + 2C12 )
Y =
C11 + C12

2 Kittel 4-2 Continuum elastic equation

The key to this problem is that a second derivation is the limit of the numerical
difference formula
d2 u(x) u(x + h) + u(x − h) − 2u(x)
=
dx2 h2
The expression for the lattice (Eq. 2, Ch 5) is:
d2 us us+1 + us−1 − 2us
2
= (C/M )(us+1 + us−1 − 2us ) = (Ca2 /M )
dt a2
In the long wave limit the change in u from one site to the next is very small
compared to a. Therefore, u approaches a continuous function of position x = sa
and the equation becomes
d2 us 2 d2 u(x)
= (Ca /M )
dt2 dx2
with the sped of sound v 2 = (Ca2 /M ) as given in Eq. 15.

1
3 Kittel 4-3 Basis of two atoms
For k = π/a, eika = −1 and the equation 20 decouples into two independent
equations:
(2C − M1 ω 2 )u = 0 and (2C − M2 ω 2 )v = 0
Thus it follows that if 2C − M1 ω 2 = 0, then u can be non-zero, but v must be
zero, etc.

4 Kittel 4-5 Chain with C, 10C

If there are alternating force constants C and 10C, then the lattice has the form
... x1 − − − C − − − x2 − −10C − −x1 − − − C − − − x2 − −10C − −x1 − − −
C − − − x2 − −10C − −x1 ...
where the sites are labelled 1 and 2. The displacements of the sites are u and
v. The nearest-neigh. is defined to be a/2 and the lattice constant is a, and the
BZ is −π/a to π/a. Each site has a bond with force constant C on one side and
10C on the other. We can choose the cell to be x1 − − − C − − − x2 − −10C − −
(we would get the same answer with another choice). Then the equations are
the ones in the text (Eq 18) modified to

d2 us
M = 10C(vs−1 − us ) + C(vs − us )
dt2
d 2 vs
M = 10C(us+1 − vs ) + C(us − vs )
dt2
or
(11C − M ω 2 )u = 10Cve−ika + Cv
(11C − M ω 2 )v = 10Cue+ika + Cu
At k = 0, this becomes (11C − M ω 2 )u = 11Cv and (11C − M ω 2 )v = 11Cv,
Substituting one equation into the other gives (11C − M ω 2 )2 u = (11C)2 , or

(11C − M ω 2 ) = ±11C

which has two solutions ω = 0 and ω 2 = 22C/M

At k = π/a, e+ika = −1 and the equations become (11C − M ω 2 )u = −9Cv
and (11C − M ω 2 )v = −9Cv, Substituting one equation into the other gives
(11C − M ω 2 )2 u = (9C)2 , or

(11C − M ω 2 ) = ±9C

which has two solutions ω = 2C/M and ω 2 = 20C/M

The curves look like Fig. 7 in Ch. 5 of Kittel, except that there is a much
larger difference in the two frequencies at the zone boundary.

2
5 Speed of sound in C and Au
The speed of a longitudinal wave in the [100] direction in a cubic crystal is given
by v = (C11 /ρ)1/2 .
For diamond, C11 = 10.76x1011 N/m2 , ρ = 3.52x103 Kg/m3
v = (C11 /ρ)1/2 = 1.75x104 m/s
For Au, C11 = 1.92x1011 N/m2 at 300K, ρ = 19.5x103 Kg/m3
v = 0.31x104 m/s

6 Elastic properties and phonons in a simple cu-

bic crystal
Consider a simple cubic crystal with lattice constant a and one atom per cell
of mass M . Assume the atoms interact with nearest-neighbor forces φ(R) with
second derivative C = φ00 . Answer the questions below in terms of a, M , and
C.
A. Give expression for the elastic constant C11 and the bulk modulus B.

1 d2 U 1 d2 U d2 U
C11 = , and B = = = V
V de2xx V (dV /V )2 dV 2
where U is the energy of a cell with volume V . For simple cubic with one atom
per cell, we can take U to be the energy per atom and V = a3 . There are 3
bonds per atom in the x, y and z directions and U = [φ(ax ) + φ(ay )φ(az ) as a
function of the lengths in the 3 directions. For the calculation of B, the length
of all three bonds change equally and it is sufficient to consider dV = d(a3 ) =
3a2 da = 3V da/a = 3(V /a)da. Then

d2 U V d2 U a2 d2 φ(a) C
B=B=V = = =
dV 2 9V 2 /a2 da2 3V da2 3a

For C11 only ax changes, and dexx = dax /ax = dax /a evaluated for ax = a.
Then
1 d2 U a2 d2 φ(ax ) C
C11 = 2
= =
V dexx V da2x a
Note that the general relation B = 13 (C11 + 2C12 ) is satisfied in the case
because C12 = 0. (Check this for yourself.)
B. Give the expression for the longitudinal sound velocity v in the [100]
direction in terms of the appropriate elastic constant.
vs = (C11 /ρ)1/2 as explain in the book andd class notes.
C. Give the expression for the dispersion curve ω(k) for longitudinal motion
as a function of wavevector k in the [100] direction. Show that this leads to
a velocity of sound in agreement with part B and give the expression for the
frequency ωBZ for k at the boundary of the Brillouin zone.

3
 As given in the notes for lecture 8 (and discussed above), in this case only
the φ(ax ) bond is involved in this case. The problem is exactly like a one
dimensional line of atoms with spring constant C, and

dω(k)
ω(k) = 2(C/M )1/2 sin(ka/2), and vs = = a(C/M )1/2 cos(ka/2) = 2a(C/M )1/2 forsmallk
dk
The zone boundary frequency is ωBZ = 2(C/M )1/2 sin(π/2) = 2(C/M )1/2 .
The speed of sound is vs = a(C/M )1/2 , and using ρ = M/a3 , this becomes
vs = a(C/ρa3 )1/2 which is vs = a(C11 /ρa2 )1/2 = (C11 /ρ)1/2 , which agrees with
the elastic equation above.
D. Find values of each of the quantities C11 , B, v, and ωBZ , for the case
where M = mass of the Al atom, a = 0.286 nm (the nearest-neigh. distance in
Al given in Kittel), and an estimate of C = 100 eV/nm2 (This is a very crude
estimate of φ00 based upon the idea that displacement of an atom by 0.1 nm
should change the energy by of order 1 eV.)
Using the expressions above and the values a = 0.286x10−9 m, M = 26.981539Amu =
0.451x10−25 Kg, C = 100eV /nm2 = 100x1.6x10−19 /10−18 = 16.0 J/m2 , we find

C
C11 = = (16/0.286)x109 J/m3 = 0.56x1011 J/m3
a
B = C11 /3 = 0.18x1011 J/m3
v = a(C/M )1/2 = 0.286x10−9 (16.0/0.451x10−25 (1/2 = 0.286x1.88x103 = 0.56x103 m/s
ωBZ = 2(C/M )1/2 = 2(16.0/0.451x10−25 (1/2 = 2x1.88x1012 = 3.76x1012 s−1
E. Even though Al does not form the simple cubic structure and the value
of C is a crude estimate, the results should be of the same order of magnitude
as in real Al. Compare C11 and B with the actual values for Al given in Kittel.
The values are C11 = 1.068x1011 J/m3 and B = 13 (C11 +2C12 ) = 0.761x1011 J/m3 .
Reasonable agreement! The reason B is too low in the calculation is that C12
is larger in fcc Al, whereas it is zero in the above model for simple cubic.

7 Phonons in Na
In Figure 11 (chapter 4) of Kittel, are shown the measured dispersion curves
of Na, which has the bcc structure. It is a good approximation to assume the
interaction φ(R) acts only between nearest neighbors.
A. From the value of the longitudinal frequency at the zone boundary in the
[100] direction, find the value of the second derivative φ00 . (Note that you must
treat Na as bcc and the neighbors are not oriented along the [100] direction.)
THIS IS CORRECTED ON OCTOBER 6. THE SOLUTION POSTED
OCTOBER 4 HAD A MISTAKE. The general P expression for the effective force
constant is given in lecture 8: Cef f = Cx i (cos(Θi )2 (here we use C = φ00
. For bcc one has 8 neighbors so that there are 4 neighbors in an adjacent
plane. Since the neighbors are in the (111) direction for motion in the (100),

4
(010), or (001) directions cos2 (Θ) = 1/3. Thus Cef f = (4/3)φ00 for either
longitudinal or transverse motion. This leads to ω(k) = 2(4C/3M )1/2 sin(ka/2)
and ωBZ = 2(4C/3M )1/2 or C = M ωBZ 2
(3/16). Using ωBZ 2πx3.61012 s−1 from
the graph and M = 22.98977 Amu, we find:
2
C = M ωBZ (3/16) = (3π 2 /4)22.99x1.67x10−27 x12.96x1024 = 2.212J/m3

B. Give the expression for the dispersion curve for transverse motion (k in
the [100] direction, displacement in the [010] direction) using the value of φ00
from part A. What is the value of the frequency at the Brillouin zone boundary?
For this model of bcc the transverse frequency is the same as the longitudinal
frequency (because each neighbor has the same angles Θ for the motions). Note
that this is very close to the observed transverse and longitudinal modes in the
figure for Na.