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2 N - N - E S : Calculate The Surface Enthalpy of Cu Crystal, When The External Surface Is of (100), (110), (111) Type

This document provides information to calculate the surface enthalpy of different crystal surfaces in copper. It defines the relevant equations and variables, including bond energy and lattice constant for copper. It explains the broken bond model assumes atomic positions do not change at the surface. The key steps are to visualize how bonds are broken at the (100), (110), and (111) surfaces, which results in 4, 5, and 3 broken bonds per surface atom, respectively. These values are then used to calculate the surface energy according to the defined equation.

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Ramanamma Posa
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108 views5 pages

2 N - N - E S : Calculate The Surface Enthalpy of Cu Crystal, When The External Surface Is of (100), (110), (111) Type

This document provides information to calculate the surface enthalpy of different crystal surfaces in copper. It defines the relevant equations and variables, including bond energy and lattice constant for copper. It explains the broken bond model assumes atomic positions do not change at the surface. The key steps are to visualize how bonds are broken at the (100), (110), and (111) surfaces, which results in 4, 5, and 3 broken bonds per surface atom, respectively. These values are then used to calculate the surface energy according to the defined equation.

Uploaded by

Ramanamma Posa
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PPT, PDF, TXT or read online on Scribd
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Solved Calculate the surface enthalpy of Cu crystal, when the external surface is of

Example {100}, (110}, {111} type.


Data for Cu:
 Bond energy of Cu (BCu) = 56.4 KJ / mole of bonds
 aCu = 3.61 Å

Bond E of Cu / bond (Bb) = BCu / N0


 Bond energy   No. atoms   No. of bonds broken  1
S x x x
 Bond   area   atom  2
The multiplier half in the above equation is because two surfaces are created in one cut.

Eb . na . nb
S
2
The usual symbol for surface energy is  (= S):

Eb . na . nb
γ [J / m2]
2
 The model used for the computation is called the ‘broken bond model’. In this model it is
assumed that after the ‘cut’ to create the surface, there are no alterations to the positions of
the atoms on the surface. This may not always be true as surface may under ‘relaxation’
and/or reconstruction.
 The difficult part of the calculation is the number of bonds broken per atom.
 In CCP Cu each atoms is bonded to 12 neighbours → for a surface atom some of these
‘bonds are broken’.
 We shall visualize the formation of each of these three surfaces [(100), (110), (111)] in a
different way to calculate the number of bonds broken per atom.
 When a cut is made to create two surfaces, the bonds in plane are intact, the bonds below are
intact → only the bonds above the cut are broken.
 Note: the cut has to be made above or below the atomic layers!
(100) (100)

Atoms whose bonds are broken =4

Calculation of atoms/area is easy: in a area of a  a there are 2 atoms

Bonds in and below the plane are intact; bonds above the plane are broken
(110)

(110)

In a area of 2a  a there are 2 atoms

Atoms whose bonds are broken = 5

Bonds in and below the plane are intact; bonds above the plane are broken
(111)

Number of atoms in this area: 2. Number of bonds broken per atom: 3.


In the Figure below the B (in the plane of the cut = surface plane) and C (below plane) layer bonds are intact
but A layer bonds are broken (= 3 Nos).

Atoms whose bonds are broken = 3

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