Lattice Dynamics PDF

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Lattice Dynamics
Timothy S. Fisher
Purdue University
School of Mechanical Engineering, and
Birck Nanotechnology Center
tsfisher@purdue.edu
ME 595M
May 2007
T.S. Fisher, Purdue University 1

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Phonon Heat Conduction

• Phonons are quantized • Wave solutions
lattice vibrations ♦ wave vector K=2π/λ
• Govern thermal properties ♦ phonon energy=ħω
in electrical insulators and ♦ dispersion relations gives
semiconductors ω = fn(K)
• Can be modeled to first
order with spring-mass optical branch
dynamics
ω acoustic branch
spring atom,
constant mass
g m sound speed
(group velocity)
K
a
Heat Conduction Through Thin Films

• Experimental results
for 3-micron silicon
films
3 micron
• Non-equilibrium
scattering models
work fairly well
• Crystalline structure
often has larger
impact than film
thickness
Asheghi et al., 1999
Heat Conduction Through Multiple Thin Films

• Fine-pitch 5 nm
superlattices
5nm
• Cross-thickness
conductivity measurement
• Measured values are
remarkably close to bulk
alloy values (nearly within
measurement error)
• Expected large reduction
in conductivity not
observed Cahill et al., 2003
Lattice Vibrations
• Consider two neighboring atoms that share a
chemical bond
r0
• The bond is not rigid, but rather like a spring with
an energy relationship such as…
U
r0
r

Lattice Vibrations, cont’d

• Near the minimum, the energy is well
approximated by a parabola
1 2
U = gu
2
♦ u = r – r0 and g = spring constant
• Now consider a one-dimensional chain of
molecules spring atom,
constant mass
g m
a
Lattice Energy and Motion

• Harmonic potential energy is the sum of potential
energies over the lattice
1
= g ∑{u[na ] − u[( n + 1)a ]}
harm 2
U
2 n
• Equation of motion of atom at location u(na)

d 2u ( na ) ∂U harm
F =m =− = − g {2u ( na ) − u [ ( n − 1)a ] − u [ ( n + 1)a ]}
dt 2
∂u( na )
• Simplified notation
d 2un
m 2 = − g {2un − un −1 − un +1}
dt
Lattice Motion, cont’d

• Seek solutions of the form
un (t ) ~ exp {i ( Kna − ωt )}
• Boundary conditions
♦ Born-von Karman: assume that the ends of the chain are
connected
• uN+1 = u1
• u0 = uN
2
N 1

Lattice Motion, cont’d

• Then the boundary conditions become
{
uN +1 ~ exp i ⎡⎣ K ( N + 1) a − ωt ⎤⎦ }
u1 ~ exp {i [ Ka − ωt ]}
→ 1 = exp [iKNa ] → KNa = 2πn,
where n is an integer
• Let λ be the vibration wavelength, λ = aN/n
2 πn 2 π
K= = K = wave vector
aN λ
• Minimum wavelength, λmin = 2a = 2(lattice spacing)

Solution to the Equations of Motion

• Substitute exponential solution into equation of
motion 2 i ( Kna −ωt ) i ( Kna −ωt )
−mω e ⎡
= − g ⎣2 − e − iKa
−e ⎦e
iKa
⎤
= −2 g (1 − cos Ka ) e
i ( Kna −ωt )
• Solve for ω
2 g (1 − cos Ka ) g
ω( K ) = =2 sin( 12 Ka )
m m
• This is the dispersion relation for acoustic phonons

♦ relates phonon frequency (energy) to wave vector
(wavelength)
Dispersion Curve
• Changing K by 2π/a leaves u unaffected
♦ Only N values of K are unique
♦ We take them to lie in -π/a < K < π/a
ω(K)
2(g/m)1/2
K
- π/a π/a
Wave Velocities
• Phase velocity: c = ω/K
• Group velocity: vg = ∂ω/∂K = a(g/m)1/2cos(Ka/2)
• For small K: lim ω = a
g
K
K →0 m
g ω
→ lim v g = a = =c
K →0 m K
• Thus, for small K (large λ), group velocity equals
phase velocity (and speed of sound)
• We call these acoustic vibration modes

Notes on Lattice Vibrations

• For K = ±π/a, the group velocity is zero
why? un +1 = exp iKa = exp i π = cos π + i sin π = −1
♦
{ } { }
un
♦ neighbors are 180 deg out of phase
• The region -π/a < K < π/a is the first Brillouin zone
of the 1D lattice
• We must extrapolate these results to three

dimensions for bulk crystals

Density of Phonon States

• Consider a 1D chain of total length L carrying M+1 particles
(atoms) at a separation a
♦ Fix the position of atoms 0 and M
♦ Each normal vibrational mode of polarization p takes the form of a
standing wave
un ~ sin( nKa ) exp( −iωKp t )
♦ Only certain wavelengths (wavevectors) are allowed
λmax=2L (Kmin=π/L), λmin=2a (Kmax=π/a=Mπ/L)
♦ In general, the allowed values of K are Note: K=Mπ/L is not included
π 2π 3π ( M − 1)π because it implies no atomic
K = , , ,..., motion, i.e.,
L L L L L sin(nMπa/L)=sin(nπ)=0.
See Kittel, Ch5,

Intro to Solid-State
Physics, Wiley 1996 0 1 M
a M-1
Density of States, cont’d

• Thus, we have M-1 allowed, independent values of K
♦ This is the same number of particles allowed to move
♦ In K-space, we thus have M-1 allowable wavevectors
♦ Each wavevector describes a single mode, and one mode exists in
each distance π/L of K-space
♦ Thus, dK/dN = π/L, where N is the number of modes
Discrete K-space representation

π/a
π/(M-1)a π/L π/a

Density of States, cont’d
• The phonon density of states gives the number of

modes per unit frequency per unit volume of real
space
1 dN 1 dN dK 1 1
D ( ω) = α=1 = =
L d ω L dK d ω π d ω / dK
♦ The last denominator is simply the group velocity,
derived from the dispersion relation
−1
1 ⎡ g ⎛1 ⎞⎤
D(ω) = = ⎢ πa cos ⎜ K (ω)a ⎟ ⎥
πvg (ω) ⎣ m ⎝2 ⎠⎦
Note singularity for K = π / a
Periodic Boundary Conditions

• For more generality, apply periodic boundary
conditions to the chain and find
2π 4π Mπ
K = 0, ± , ± ,...,
L L L
♦ Still gives same number of modes (one per particle that
is allowed to move) as previous case, but now the
allowed wavevectors are separated by ΔK = 2π/L
♦ Useful in the study of higher-dimension systems (2D and

3D)

2D Density of States
• Each allowable wavevector K-space
(mode) occupies a region of
π/a
area (2π/L)2
• Thus, within the circle of
radius K, approximately K
N=πK2/ (2π/L)2 allowed
wavevectors exist
• Density of states
2π/L
dN 1 dN dK K (ω) 1
1
D(ω) = = =
Lα= 2 d ω V dK d ω 2π vg (ω)
3D Density of States
• Using periodic boundary conditions in 3D, there is
one allowed value of K per (2π/L)3 volume of K-
space
• The total number of modes with wavevectors of
magnitude less than a given K is thus
3
3
⎛ L ⎞ ⎛4 ⎞ VK
N = ⎜ ⎟ ⎜ πK 3 ⎟ = 2
⎝ 2π ⎠ ⎝ 3 ⎠ 6π
• The 3D density of states becomes
2
dN 1 dN dK K (ω)
1 1
D(ω) = = =
α= 3 d ω V dK d ω 2 v (ω)
L 2π g
Glossary for Lattice Descriptions and

Lattice Dynamics
T.S. Fisher
Purdue University

Lattice Structure
a
• a = lattice constant
a
• Common crystal structures
• Body centered (bcc)
• Face centered (fcc) a
• Diamond (dia)
• Bravais lattice: an infinite array of discrete points
whose position vectors can be expressed as:
R = n1 a1 + n2 a2 + n3 a3
where ai are PRIMITIVE VECTORS
and n i are integers

Primitive Unit Cells

• A primitive unit cell is a volume of real space that , when
translated through all R, just fills all space without overlaps
or voids and contains one lattice point
• 2D examples
Jarrell (2) Fig2

Lattice with a Basis

• Often, we need to
describe a
crystalline material’s
structure by placing
a primary atom at
each lattice point
and one or more
basis atoms relative
to it
♦ For compound
materials (eg CuO2),
this is an obvious
requirement
♦ Also applies to some
monoatomic crystals Jarrell (2) Fig3
(eg Si)
Reciprocal Lattice
• More convenient to express spatial dependencies
in terms of wave vectors, instead of wavelengths
• Reciprocal lattice (RL) is like the inverse of a
Bravais lattice
• G is the vector that satisfies
G • R = 2π× integer G = m1 b1 + m2 b2 + m3 b3
♦ mi are integers, and

a 2 × a3 a3 × a1 a1 × a2
b1 = 2π ; b2 = 2π ; b3 = 2π
(
a1 i a2 × a3 ) (
a1 i a2 × a3 ) (
a1 i a2 × a3 )
Primitive Cells & Miller Indices

• Primitive Cell: A region of space that is closer to
one point than any others
• 1st Brillouin Zone: The primitive cell of the
reciprocal lattice
• For a given lattice plane, Miller indices are
coordinates of the shortest reciprocal lattice vector
normal to the plane
♦ A plane with Miller indices (hkl) is perpendicular to the
vector
G = hb1 + kb2 + lb3
Dispersion Curves
• Phase velocity: c = ω/q
• Group velocity: vg = ∂ω/∂q
• Acoustic phonons: determine the speed of sound in a solid
and are characterized by ω ~ q for qÆ0
• Optical phonons: occur for lattices with more than one atom
per unit cell and are characterized by flat dispersion curves
with relatively high frequencies
• Branch: acoustic or optical
• Polarization: defines the direction of oscillation of
neighboring atoms of a given dispersion curve
♦ Longitudinal: atomic displacements aligned with wave direction
♦ Transverse: atomic displacements perpendicular to wave direction

Animated chains from
http://www.chembio.uoguelph.ca/educmat/chm729/Phonons/movies.htm
Phonons
• Phonon: a quantized lattice vibration (i.e., one that
can take on only a discrete energy, ħω)
• Normal mode: a lattice wave that is characterized
by a branch, polarization, wave vector, and
frequency
• Occupation number (or excitation number) nKp: the
number of phonons of a given wave vector (K) and
branch/polarization p
♦ Note that nKp depends on frequency, which in turn
depends on wave vector and branch/polarization as
defined by the dispersion curve
♦ Note also that, in this context, the term p implies both
branch and polarization
Overview of Phonon Simulation Tools

• Boltzmann Transport Equation (BTE)
♦ Requires boundary scattering models
♦ Requires detailed understanding of phonon scattering and
dispersion for rigorous inclusion of phonon physics
• Molecular Dynamics (MD)
♦ Computationally expensive
♦ Not strictly applicable at low temperatures
♦ Handling of boundaries requires great care for links to larger
scales and simulation of functional transport processes
• Atomistic Green’s Function (AGF)
♦ Efficient handling of boundary and interface scattering
♦ Straightforward links to larger scales
♦ Inclusion of anharmonic effects is difficult

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nanoHUB.

org online simulations and more

T.S. Fisher, Purdue University 1

Phonon Heat Conduction

Heat Conduction Through Thin Films

Heat Conduction Through Multiple Thin Films

T.S. Fisher, Purdue University 5

Lattice Vibrations, cont’d

Lattice Energy and Motion

• Equation of motion of atom at location u(na)

Lattice Motion, cont’d

T.S. Fisher, Purdue University 8

Lattice Motion, cont’d

T.S. Fisher, Purdue University 9

Solution to the Equations of Motion

• This is the dispersion relation for acoustic phonons

T.S. Fisher, Purdue University 12

Notes on Lattice Vibrations

• We must extrapolate these results to three

T.S. Fisher, Purdue University 13

Density of Phonon States

See Kittel, Ch5,

Density of States, cont’d

Discrete K-space representation

π/(M-1)a π/L π/a

Density of States, cont’d

• The phonon density of states gives the number of

Periodic Boundary Conditions

♦ Useful in the study of higher-dimension systems (2D and

T.S. Fisher, Purdue University 17

Glossary for Lattice Descriptions and

T.S. Fisher, Purdue University 20

T.S. Fisher, Purdue University 21

Primitive Unit Cells

Jarrell (2) Fig2

T.S. Fisher, Purdue University 22

Lattice with a Basis

♦ mi are integers, and

Primitive Cells & Miller Indices

♦ Transverse: atomic displacements perpendicular to wave direction

Overview of Phonon Simulation Tools

T.S. Fisher, Purdue University 28

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