The Nanomechanics

Calibration Parameters Simulations

Laboratory

Lattice Constant
Elastic Constants at 0 K - C11,C12 and C44
Cohesive Energy

(defined as a positive quantity)

Vacancy Formation Energy

It is important to ensure that the crystal structure is indeed the most stable one
amongst the simple structures!
 The Nanomechanics
The Basics of Classical Linear Elasticity Simulations
Laboratory

Consider a small infinitesimal volume around a material

point. We define as the jth component of force per unit
area acting on the perpendicular plane to the positive xi
direction.
are the components of a 2nd-order stress tensor .
Equilibrium conditions leads to symmetry of this tensor, i.e.,
it has only 6 independent components.

In response, the small infinitesimal volume deforms and the local deformation of a
material point (omitting local rotation) can be represented by the a 2nd-order strain
tensor . This tensor is also symmetric and consists of 6 independent components.
Hooks Law For small deformations, we assume that the stresses at each material
point depend linearly on the strains

where is a 4th-order elastic constants tensor.

The work performed by the stress tensor during deformation is the elastic energy density
 The Nanomechanics
The Basics of Classical Linear Elasticity Simulations
Laboratory

The symmetry of the stress and strain tensors and the fact that the elastic forces are
conservative reduce the number of independent elastic constants to 21.

Voigt Notation The symmetry allows us to represent mathematically the stress and
strain as a 6-compoenent vector and the elastic constants as a 6X6 matrix
 The Nanomechanics
The Basics of Classical Linear Elasticity Simulations
Laboratory

If we know the
What is the relative elongation of the line x =n(x)x? displacement of each
point in the solid:

[ + ]
=


= =
2
u(x)
u(x+n(x)x) If we know the local
n(x)x
strain tensor at x:


= =
2

Comparing both
expressions yields

=
 The Nanomechanics
Elastic Deformation The Atomic View Simulations
Laboratory

,0 = ,0 + ,0 = ,0 ,0 = ,0 + = ,0 +
 The Nanomechanics
The Bonding Energy Density Simulations
Laboratory

When no strain is applied, the atoms are at their equilibrium positions ,0 . If there is no
kinetic energy to the system (which will be interpreted later in the course as T=0K), then

the potential energy of the system is 0 ,0 .

If there are N atoms in a volume V (each atom occupies a relative volume = /), then
the potential energy density is

Eb is known as the bonding energy density.

Let us now apply a small homogeneous strain . In result, the atoms will rearrange
themselves, finding new equilibrium distances . The bonding energy density will also
change

(We neglect the change in )

 The Nanomechanics
The Bonding Energy Density in a Strained System Simulations
Laboratory

Since the strain is small, let us expand the bonding energy density as a Taylor series about
the unstrained equilibrium configuration.

We have shown that if the strain at a material point is known than the difference in
the displacement between this point and a nearby point is = .
This results is applied here for two neighboring sites, where = ,0
 The Nanomechanics
The Bridge between Scales Simulations
Laboratory

(atomic) (macroscopic)

The change in bonding energy density = Elastic energy density

This expression provides us with an atomic-based definition of the elastic constants.

It obeys the required symmetries (which we will not show here). Instead, we shall consider
that case where the all interatomic interactions are pairwise.
 The Nanomechanics
Elastic Constants with Pairwise Interactions Simulations
Laboratory

where the sum is over:

i all atoms in the system
j All the neighbors of atom i within the cut-off distance

In order to calculate the elastic constants, we need to calculate the potential energy
derivatives. As a first step, we calculate the derivatives of the pairwise part.
 The Nanomechanics
Elastic Constants with Pairwise Interactions Simulations
Laboratory

And if we employ the second derivative in the expression for the elastic constants we find

If we have an infinite pristine bulk, we can reduce the double-sum to a single sum, since
each atom will see the same neighborhood

Notice that this result possess from symmetries of linear elasticity

But actually, the tensor is symmetric to every permutation of the indices

These relations are known as Cauchy relations.

 The Nanomechanics
Elastic Constants in FCC metals Simulations
Laboratory

For the rest of our discussion, let us consider a FCC lattice, with a lattice constant a0.

Each atom in the FCC structure has 12

0
nearest neighbors, at a distance = 2
a0

a0
a0

where
 The Nanomechanics
Elastic Constants in FCC metals Simulations
Laboratory
 The Nanomechanics
Elastic Constants in FCC metals Simulations
Laboratory
 The Nanomechanics
Elastic Constants in FCC metals Simulations
Laboratory

To summarize, the elastic constants can be represented by the following matrix

The Cauchy stress is = 12 44 = 0

C12(GPa) C44(GPa) Pc(GPa)

Al 61.3 28.5 32.8
Cu 121.4 75.4 46.0
Ag 93.4 46.1 47.3
Ni 147.3 124.7 22.6
Au 157.0 42.0 115.0