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You are on page 1of 43

A. Heat CapacityEinstein Model

B. The Debye Model Introduction

C. A Continuous Elastic Solid

D. 1-D Monatomic Lattice

E. Counting Modes and Finding N()

F.

H. Phonons and Conservation Laws

I.

J.

properties of solids that arise from collective vibrations of the atoms about

their equilibrium positions.

For a vibrating atom:

kz

E1 K U

m

kx

12 mv x2 12 mv y2 12 mv z2 12 k x x 2 12 k y y 2 12 k z z 2

ky

equilibrium each quadratic term in the E has an average energy 12 k BT , so:

E1 6(12 k BT ) 3k BT

For a solid composed of N such atomic oscillators:

E NE1 3 Nk BT

sample:

E 3 Nk BT

3 N A k BT 3RT

n

n

constant volume per mole is:

d

CV

dT

3R 25 molJ K

V

solids at high T ( > 300 K). But by the middle of the 19 th century it was

clear that CV 0 as T 0 for solids.

Sowhat was happening?

Planck (1900): vibrating oscillators (atoms) in a solid have quantized

energies En n n 0, 1, 2, ...

1

[later QM showed En n 2

is actually correct]

oscillators, all with constant , and use Plancks equation for energy levels

occupation of energy level n:

(probability of oscillator

being in level n)

f ( En )

e En / kT

classical physics

(Boltzmann factor)

En / kT

n 0

Average total

energy of solid:

E U 3 N f ( En ) E n 3 N

n 0

E n / kT

E

e

n

n 0

e

n 0

E n / kT

U 3N

n e

n 0

n / kT

Now let x

n / kT

e

kT

n 0

U 3 N

ne

n 0

nx

Which can

be rewritten: U 3N

nx

n 0

the infinite sum:

So we obtain:

d nx

e

dx n 0

nx

3 N

n 0

1

x

1 x

n 0

for x 1 To give:

U 3 N

ex

x

e 1

x n

n 0

x n

n 0

d ex

x

dx e 1

d x n

e

dx n 0

3 N

3 N

e x 1 e / kT 1

1

ex

x

x

1 e

e 1

d

CV

dT

Differentiating:

CV

an Einstein temperature:

/ kT

dT

3 N A

/ kT

1

e

3R e

1

e 1

3 N A e / kT

kT 2

2

kT

/ kT

/ kT

CV (T )

3R

E 2

T

E /T

e E / T

E

1

T

Low T limit:

E

1

T

CV

CV

qualitatively correct: CV 3R

for large T and CV 0 as T 0:

E

T

2

E 2 E /T

T

E /T 2

E 2

T

3R

CV

High T limit:

1

(T )

3R

1 1

3R e

(T )

3R

e

3R

E 2

T

E

T

T/E

e E / T

High T behavior:

Reasonable

agreement with

experiment

Low T behavior:

CV 0 too quickly

as T 0 !

Despite its success in reproducing the approach of C V 0 as T 0, the

Einstein model is clearly deficient at very low T. What might be wrong with

the assumptions it makes?

Discrete allowed energies: En n

n 0, 1, 2, ...

Pieter Debye succeeded Einstein as professor of physics in Zrich, and soon

developed a more sophisticated (but still approximate) treatment of atomic

vibrations in solids.

Debyes model of a solid:

3N normal modes (patterns) of oscillations

Spectrum of frequencies from = 0 to max

Treat solid as continuous elastic medium (ignore details of atomic structure)

This changes the expression for CV

because each mode of oscillation

contributes a frequency-dependent

heat capacity and we now have to

integrate over all :

CV (T )

max

N ( ) C

( , T ) d

# of oscillators per

unit

Einstein function

for one oscillator

We can describe a propagating vibration of amplitude u along a rod of

material with Youngs modulus E and density with the wave equation:

2u

E 2u

2

t

x 2

2

2u

2 u

v

2

t

x 2

2f 2

we find that

v

kv

group velocity v g

d

dk

wavelength for an elastic medium!

(k ) is called the

dispersion relation of

the solid, and here it is

linear (no dispersion!)

By contrast to a continuous solid, a real solid is not uniform on an atomic

scale, and thus it will exhibit dispersion. Consider a 1-D chain of atoms:

M

a

In equilibrium:

s p

s

s 1

s 1

Longitudinal wave:

u s 1

For atom s,

Fs c p u s p u s

p

us

u s 1

p = atom label

p = 1 nearest neighbors

p = 2 next nearest neighbors

cp = force constant for atom p

us p

2u s

Fs M 2 c p u s p u s

t

p

For the expected harmonic

traveling waves, we can write

Thus:

u s ue i ( kxs t )

Mu (i ) 2 e i ( ksa t ) c p ue i ( k ( s p ) a t ) ue i ( ksa t )

p

Or:

p

So:

xs = sa = position of atom s

M 2 c p e ikpa 1

p

p 0

p 0

2

2

M

c p (1 cos(kpa))

p 0

4

M

2 1

c

sin

p ( 2 kpa)

p 0

Often it is reasonable to make the

nearest-neighbor approximation (p = 1):

4c1

sin 2 ( 12 ka)

M

2

and the only unique

solutions that are

physically meaningful

correspond to values in

the range:

4c1

M

2

a

2

a

In a 3-D atomic lattice we

expect to observe 3 different

branches of the dispersion

relation, since there are two

mutually perpendicular

transverse wave patterns in

addition to the longitudinal

pattern we have considered.

Along different directions in

the reciprocal lattice the

shape of the dispersion

relation is different. But

note the resemblance to the

simple 1-D result we found.

E . How many

frequency , and energy

are found in the

modes

# modes

dN N ( )d N ( E )dE N (k )d k

3

able to calculate N() and evaluate CV in the Debye model.

First step: simplify problem by using periodic boundary conditions for the

linear chain of atoms:

We assume atoms s

and s+N have the

same displacement

the lattice has periodic

behavior, where N is

very large.

s+N-1

L = Na

s

s+1

x = sa

x = (s+N)a

s+2

Since atoms s and s+N have the same displacement, we can write:

us us N

ue i ( ksa t ) ue i ( k ( s N ) a t )

allowed k values:

kNa 2n

allowed solutions (k values) is:

Thus, in 1-D:

1 eikNa

2n

Na

2

2

k

n

Na

Na

n 1, 2, 3, ...

independent of k, so

the density of modes

in k-space is uniform

# of modes

1

Na

L

interval of k space k 2 2

Now for a 3-D lattice we can apply periodic boundary

conditions to a sample of N1 x N2 x N3 atoms:

N3c

# of modes

N a N 2b N 3c

V

1

3 N (k )

volume of k space 2 2 2 8

Now we know from before

that we can write the

differential # of modes as:

We carry out the integration

in k-space by using a

volume element made up

of a constant surface with

thickness dk:

N2b

N1a

V 3

dN N ( )d N (k )d k 3 d k

8

3

d k ( surface area ) dk

3

dS dk

N() at last!

Rewriting the differential

number of modes in an interval:

We get the result:

N ( )

dN N ( )d

V

dS dk

3

8

V

dk

V

1

dS

dS

8 3

d 8 3

k

A very similar result holds for N(E) using constant energy surfaces for the

density of electron states in a periodic lattice!

This equation gives the prescription for calculating the density of modes

N() if we know the dispersion relation (k).

We can now set up the Debyes calculation of the heat capacity of a solid.

We know that we need to evaluate an upper limit for the heat capacity integral:

CV (T )

max

N ( ) C

( , T ) d

If the dispersion relation is known, the upper limit will be the maximum value.

But Debye made several simple assumptions, consistent with a uniform,

isotropic, elastic solid:

3 independent polarizations (L, T1, T2) with equal propagation speeds vg

continuous, elastic solid: = vgk

max given by the value that gives the correct number of modes per polarization (N)

First we can evaluate

the density of modes:

d

vg

dk

N ( )

directions in k-space are the same, so

the constant surface is a sphere of

radius k, and the integral reduces to:

Giving:

V

V 2

2

N ( ) 3 4k

8 v g

2 2 v g3

V

1

V

dS

dS

3

3

8

v g 8 v g

2

dS

Next we need to find the upper limit for the integral over the allowed range of

frequencies.

Since there are N atoms in the solid, there are N unique

modes of vibration for each polarization. This requires:

V

Giving:

2 2 v g3

max

3

Vmax

2

d 2 3 N

6 v g

0

max

max

N ( )d N

6 N

v g

V

2

1/ 3

Now the pieces are in place to evaluate the heat capacity using the Debye

model! This is the subject of problem 5.2 in Myers book. Remember that

there are three polarizations, so you should add a factor of 3 in the expression

for CV. If you follow the instructions in the problem, you should obtain:

CV (T ) 9 Nk B

D

3 /T

D

4 z

z e dz

(e z 1) 2

expression in the limits of low T

(T << D) and high T (T >> D).

Debye Model:

Theory vs. Expt.

Better agreement

than Einstein

model at low T

Universal behavior

for all solids!

Debye temperature

is related to

stiffness of solid,

as expected

Debye Model at

low T: Theory vs.

Expt.

Quite impressive

agreement with

predicted CV T3

dependence for Ar!

(noble gas solid)

(See SSS program

debye to make a

similar comparison

for Al, Cu and Pb)

Consider a linear diatomic chain of atoms (1-D model for a crystal like NaCl):

a

In equilibrium:

M1

M2

M1

M2

system gives a dispersion relation with two branches:

M1 M 2

4c

2 M1 M 2

c1

c1

sin 2 ( 12 ka )

M 1M 2

M 1M 2 M 1M 2

2

-(k)

0 as k 0

+(k)

acoustic modes

2

1

1/ 2

(M1 and M2 move out of phase)

optical

be sketched schematically

as follows:

acoustic

In a real 3-D solid the dispersion relation will differ along different directions in

k-space. In general, for a p atom basis, there are 3 acoustic modes and p-1

groups of 3 optical modes, although for many propagation directions the two

transverse modes (T) are degenerate.

The optical modes generally have frequencies near = 1013 1/s, which is in

the infrared part of the electromagnetic spectrum. Thus, when IR radiation is

incident upon such a lattice it should be strongly absorbed in this band of

frequencies.

At right is a transmission spectrum

for IR radiation incident upon a

very thin NaCl film. Note the

sharp minimum in transmission

(maximum in absorption) at a

wavelength of about 61 x 10-4 cm,

or 61 x 10-6 m. This corresponds

to a frequency = 4.9 x 1012 1/s.

If instead we measured this spectrum for

LiCl, we would expect the peak to shift to

higher frequency (lower wavelength)

because MLi < MNaexactly what happens!

Collective motion of atoms = vibrational mode:

Quantum harmonic oscillator:

En n

u s ( x, t ) ue i ( kxs t )

n 0, 1, 2, ...

of energy quanta . We call these quanta phonons. While a photon is a

quantized unit of electromagnetic energy, a phonon is a quantized unit of

vibrational (elastic) energy.

is a wavevector k , which leads

No net mass transport occurs in a propagating lattice vibration, so the linear

momentum is actually zero. But phonons interacting with each other or with

electrons or photons obey a conservation law similar to the conservation of

linear momentum for interacting particles.

Lattice vibrations (phonons) of many different

frequencies can interact in a solid. In all

interactions involving phonons, energy must be

conserved and crystal momentum must be

conserved to within a reciprocal lattice vector:

1 k1

Schematically:

1 2 3

k1 k 2 k3 G

3 k 3

2 k 2

Compare this to the special case of elastic

scattering of x-rays with a crystal lattice:

k k G the general

conservation law!

Remember the dispersion relation of the 1-D monatomic lattice, which repeats

with period (in k-space) 2 / a :

4c1

M

4

a

3

a

2

a

2

a

3

a

4

a

Each BZ contains

identical information

about the lattice

Wigner-Seitz Cell--Construction

For any lattice of points, one way to define a unit cell is to connect each lattice

point to all its neighboring points with a line segment and then bisect each line

segment with a perpendicular plane. The region bounded by all such planes is

called the Wigner-Seitz cell and is a primitive unit cell for the lattice.

1-D lattice: Wigner-Seitz cell is the line

segment bounded by the two dashed

planes

rectangle bounded by the dashed planes

The Wigner-Seitz cell can be defined for any kind of lattice (direct or

reciprocal space), but the WS cell of the reciprocal lattice is also called the 1st

Brillouin Zone.

The 1st BZ is the region in reciprocal space containing

all information about

the k values in the 1st BZ correspond

to unique vibrational modes.

Any k outside this zone is mathematically

general translation vector of the reciprocal lattice:

4c1

M

k k1 G

4

a

3

a

2

a

k1

2

a

3

a

4

a

For 3-D lattices, the construction of the 1st Brillouin Zone leads to a

polyhedron whose planes bisect the lines connecting a reciprocal lattice point

to its neighboring points. We will see these again!

I

J. Anharmonic Properties of Solids

Two important physical properties that ONLY occur because of anharmonicity

in the potential energy function:

1.

2.

Thermal expansion

Thermal resistivity (or finite thermal conductivity)

Thermal expansion

In a 1-D lattice where each atom experiences the same potential energy

function U(x), we can calculate the average displacement of an atom from its

T=0 equilibrium position:

U ( x ) / kT

xe

dx

U ( x ) / kT

e

dx

I

Thermal Expansion in 1-D

Evaluating this for the harmonic potential energy function U(x) = cx 2 gives:

xe

cx 2 / kT

cx 2 / kT

dx

dx

carefullywhat can you conclude?

x 0!

independent of T !

Thus any nonzero <x> must come from terms in U(x) that go beyond x 2. For

HW you will evaluate the approximate value of <x> for the model function

U ( x) cx 2 gx 3 fx 4

(c, g , f 0 and gx 3 , fx 4 kT )

Why this form? On the next slide you can see that this function is a reasonable

model for the kind of U(r) we have discussed for molecules and solids.

(c = 1 g = c/10 f = c/100)

U = cx2 - gx3 - fx4

U = cx2

16

14

12

form to expect for <x>

based on experiment?

10

8

6

4

2

0

-5

-3

-1

a (T ) a (0) x T

Thermal Resistivity

When thermal energy propagates through a solid, it is carried by lattice waves

or phonons. If the atomic potential energy function is harmonic, lattice waves

obey the superposition principle; that is, they can pass through each other

without affecting each other. In such a case, propagating lattice waves would

never decay, and thermal energy would be carried with no resistance (infinite

conductivity!). Sothermal resistance has its origins in an anharmonic

potential energy.

low T

Thermal

energy flux

(J/m2s)

high T

dT

J

dx

Classical definition of

thermal conductivity

1

CV v

3

v wave velocity

mean free path of scattering

(would be if no anharmonicity)

Phonon Scattering

There are three basic mechanisms to consider:

1. Impurities or grain boundaries in polycrystalline sample

2. Sample boundaries (surfaces)

3. Other phonons (deviation from harmonic behavior)

deviation from

perfect crystalline

order

of CV and (since v does not vary much with T).

CV

T low T

3R high T

3

e / kT 1

n ph

low T

kT

high T

Temperature-Dependence of

The low and high T limits are summarized in this table:

CV

low T

T3

nph 0, so

, but then

T3

D (size)

high T

3R

1/T

1/T

Experimental (T)

T3

T-1 ?

(not quite)

How exactly do phonon collisions limit the flow of heat?

2-D lattice 1st BZ in k-space:

q1 q2 q3

q1

q2

2

a

2

a

q3

(N process; phonon momentum conserved)

Predominates at low T << D since

and q will be small

What if the phonon wavevectors are a bit larger?

2-D lattice 1st BZ in k-space:

q3

2

a

2

a

q1

q2

q1 q2 q3 G

q1 q2

wavevector!

with an opposite momentum! This causes

resistance to heat flow.

(U process; phonon momentum lost in

units of G.)

More likely at high T >> D since and

q will be larger

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