Metman, I will attempt to do the walk through. As I stated above, there are two main things that influence the value of the modulus:
1.) The interatomic bonds.
2.) The atomic microstructure.
The atoms that comprise a crystalline structure are held together by bonds that behave like linear springs, so long as these bonds are not stretched too far apart. For relatively small displacements from the equilibrium spacing, the stiffness S of the bond is approximately constant and is given by
So = (d^2U/dr^2) evaluated at r = ro
where U(r) is the interatomic potential function and ro is the equilibrium separation between two bonded atoms. You can think of So as the "spring constant" of this tiny atomic spring. So the force between a pair of atoms stretched apart to a distance r is
F = So(r-ro)
Now imagine a solid held together by these linear springs, joining two adjacent planes of atoms together. The number of bonds that are formed between the atoms in these two adjacent planes will directly impact the mechanical response that the material has to an applied stress. The greater the number of bonds that are formed per atom (which is a direct result of the atomic microstructure), the more resistant the material is to deforming under load. The stronger the forces that exist between the atoms (which is a direct result of the bonding), the more resistant the material is to deformation. So each of these parameters influences the response of the material to an applied stress. For simplicity, imagine that we are dealing with a material that has ionic bonds, with a simple cubic crystal structure. If our adjacent planes are stretched apart to a distance (r-ro), then the total force per unit area, defined as the stress, is given by
Stress = NSo(r-ro)
where N is the number of bonds per unit area. If we draw a simple cubic structure, we find that the atoms are spaced a distance ro apart, with each atom at the corner of a cube. So the average area per atom is equal to ro^2. It follows that N = 1/ro^2. We can convert displacement (r-ro) into strain by dividing by the initial separation distance ro to obtain
strain = (r-ro)/ro
so that
stress = (So/ro)*strain
Young's modulus is therefore
E = stress/strain = So/ro
If you know the interatomic potential function, then you can calculate a theoretical value for the modulus based upon this simple model. Keep in mind that the crystal structure that was assumed is simple cubic, which most materials do not possess. And we have also ignored the effects of secondary, or long range bonding as well. Still, the results that are obtained from this calculation are surprisingly accurate when compared to actual measured values of real materials. For the ionic bond, the interatomic potential function can be expressed in the form
U(r) = constant - q^2/[4*pi*epsilon]+ B/r^n
where q is the electron charge, pi=3.1412, epsilon is the permittivity of free space, B is a constant for a particular material, and n is an integer. Differentiating this expression once, setting r=ro, and and setting the resulting expression equal to zero we can solve for B. We find
B = [(q^2)*ro^(n-1)]/[4*pi*n*epsilon]
So the stiffness of the bond is given by
So = [alpha*q^2]/[4*pi*epsilon*ro^3]
where alpha=n-1. The coulombic attraction in an ionic bond is a long range interaction that varies as 1/r. Because of this, an Na+ ion not only interacts attractively with its neighboring Cl- ions, but it also interacts repulsively with its slightly more distant Na+ neighbors. To calculate So properly, we must sum over all of these bonds, taking both attractions and repulsions into account. Doing this, we find that the result is the above expression for So with a value of alpha=0.58. Substituting in values for the physical constants as well as using a value for the atomic spacing of 2.5 angstroms, we find that So = 8.54 N/m. This results in a value for E of 34.2 GPa. Not bad. Does this answer your questions?
Maui