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Calculating Madelung Constant in NaCl

This document provides instructions for a computational physics lab assignment to calculate the Madelung constant. Students are asked to: 1) Write a program to calculate the Madelung constant M for sodium chloride crystal by summing the potential over a cubic box of atoms around a central sodium atom. 2) Vary the side length L of the cubic box and calculate M for different values of L to see how M changes with L. 3) Plot log M vs log L and use as large an L as allows the program to run in under a minute.

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322 views1 page

Calculating Madelung Constant in NaCl

This document provides instructions for a computational physics lab assignment to calculate the Madelung constant. Students are asked to: 1) Write a program to calculate the Madelung constant M for sodium chloride crystal by summing the potential over a cubic box of atoms around a central sodium atom. 2) Vary the side length L of the cubic box and calculate M for different values of L to see how M changes with L. 3) Plot log M vs log L and use as large an L as allows the program to run in under a minute.

Uploaded by

alex61937
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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PHYS 3142 Sping 2018

Computational Methods in Physics


Lab 0
Due: 15th Feb 2018

1. The Madelung constant


In condensed matter physics the Madelung constant gives the total electric potential felt by
an atom in a solid. It depends on the charges on the other atoms nearby and their locations.
Consider for instance solid sodium chloride—table salt. The sodium chloride crystal has atoms
arranged on a cubic lattice, but with alternating sodium and chlorine atoms, the sodium ones
having a single positive charge +e and the chlorine ones a single negative charge −e, where e is
the charge on the electron. If we label each position on the lattice by three integer coordinates
(i, j, k), then the sodium atoms fall at positions where i + j + k is even, and the chlorine atoms
at positions where i + j + k is odd.
Consider a sodium atom at the origin, i = j = k = 0, and let us calculate the Madelung
constant. If the spacing of atoms on the lattice is a, then the distance from the origin to the atom
at position (i, j, k ) is q q
(ia)2 + ( ja)2 + (ka)2 = a i 2 + j2 + k 2 ,
and the potential at the origin created by such an atom is
e
V (i, j, k ) = ± p ,
4πe0 a i2 + j2 + k2
with e0 being the permittivity of the vacuum and the sign of the expression depending on
whether i + j + k is even or odd. The total potential felt by the sodium atom is then the sum of
this quantity over all other atoms. Let us assume a cubic box around the sodium at the origin,
with L atoms in all directions. Then
L
e
Vtotal = ∑ V (i, j, k ) =
4πe0 a
M,
i,j,k=− L
not i = j=k=0

where M is the Madelung constant, at least approximately—technically the Madelung constant


is the value of M when L → ∞, but one can get a good approximation just by using a large
value of L.
Write a program to calculate and print the Madelung constant M for sodium chloride and
plot (using pylab) log M vs log L for various L. Use as large a value of L as you can, while still
having your program run in reasonable time—say in a minute or less.

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