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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.
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
=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.
f ( r )= 6
A
B
A
B
12 13 =6 7 + 12 13
7
r
r
r
r
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
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
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
11k q1 q 2
12r 0