Assignment 1

Question 1:

in meV

The figures below show the variation of potential energy and interatomic
force with the interatomic distance. The data is of two Argon atoms.

The figure below shows the potential energy plot as a function of distance,
and the various plots are at different external forces, as the external
forces are increased the graph shifts towards bottom.

The figure below shows the behavior of potential well as a function of

equilibrium distance, initially at vary small distance from equilibrium point
the it resembles the spring behavior and the springs constant (k) we can
obtain from expanding the potential energy equation and then taking the
coefficient of the linear term after taking the first derivative, which comes
out to be
2

k =d /d r =72

Eb
r 20

- in (N)

Question 2:
Questions from the books:
Q1: For the Lennard- Jones potential, in the presence of an external force,
find the expression for the new equilibrium point

r 0'

as a function of

f ext , and the maximum force for which an equilibrium point still exists.
Draw a plot showing the dis placement from equilibrium
function of

as a

f ext , showing the linear region and where the linear

approximation breaks down.

Lennard- Jones potential:

Where:

=r 0' r 0

A=2r 0 Eb
B=r 12
0 Eb

( r )=

A B
+
r 6 r 12

r 0 = Equilibrium Distance
Eb = Binding Energy
Assuming linear behaviour around the equilibrium point,
d2
( d r 2) f ext
1
=r 0' r 0 =

d 2 /d r 2=72

--------(1)

Eb
r 20

'
So from we equation 1 we can get the new equilibrium distance r 0 . But

as the load increases this linear approximation will not be valid, so the
graph below is plotted comparing the distance obtained solving the
Taylors equation with quadratic term too.
The graph in the green is solution of quadratic equation whereas the
graph in blue is solution of linear equation.
The force after which the equilibrium point is not possible is

lim
f = 7E-

12 N.
And in the graph as we can see that the linear behaviour holds good for
the loads upto 1E-12 N after that the error becomes more.
Q2: From Lennard- Jones potential:

r 0'

Force ---

 ( r )=

6
Where A=2r 0 Eb ,

B=r 12
0 Eb

and

A B
+
r 6 r 12
A
B

( )

r 0= 2

1
6

= equilibrium distance.

Now force is defined as:

f (r )=

f ( r )= 6

A
B
A
B
12 13 =6 7 + 12 13
7
r
r
r
r

Now for finding the maximum value of force,

df (r )
=0
dr
The above condition should be satisfied.
df (r )
A
B
=42 8 156 14 =0
dr
r
r
r6 =

26 B
7 A

[ ( )]

13 B
r =r 1=
2
7
A
r 1=

13
7

1
6

1
6

( ) r =1.109 r
r1

Substituting above expression of

in the expression of expression of

force f(r), we get the required expression of maximum force.

6

f ( r 1 ) =6

12

2 r 0 Eb

( 1.109 r 0 )

+12

r0 E b
13

( 1.109 r 0 )

f ( r 1 )=8.943

Eb
r0

Q3:
( r )=

k q1 q2 A
+ 12
r
r

Where k = Coulombs Constant

At equilibrium:
k q1 q2
r0

12

A
=0
r 013

kq q r
A= 1 2 0
12

So,

( r )=

( r )=

11

k q1 q2 k q 1 q 2 r 011
+
r
12r 12

[ ( )]

k q1 q2
1 r0
1
r
12 r

11

Now Binding Energy:

Eb = ( ) ( r 0 )=

11k q1 q 2
12r 0