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    715 hw3 Sol PDF

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    This document contains solutions to homework problems about crystal lattice structures and their cohesive energies. [1] It calculates the ratio of cohesive energies of neon in body-centered cubic and face-centered cubic structures using a Lennard-Jones potential and finds that the fcc structure is marginally more energetically favorable. [2] For a linear ionic crystal model with alternating charges, it derives an expression for the potential energy and work done upon compression. [3] It calculates the cohesive energy of potassium chloride in the zinc blende structure and finds a value very close to that reported for the sodium chloride structure.

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    715 hw3 Sol PDF

    Uploaded by

    intanfauziyyah
    547 views4 pages
    This document contains solutions to homework problems about crystal lattice structures and their cohesive energies. [1] It calculates the ratio of cohesive energies of neon in body-centered cubic and face-centered cubic structures using a Lennard-Jones potential and finds that the fcc structure is marginally more energetically favorable. [2] For a linear ionic crystal model with alternating charges, it derives an expression for the potential energy and work done upon compression. [3] It calculates the cohesive energy of potassium chloride in the zinc blende structure and finds a value very close to that reported for the sodium chloride structure.

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    This document contains solutions to homework problems about crystal lattice structures and their cohesive energies. [1] It calculates the ratio of cohesive energies of neon in body-centered cubic and face-centered cubic structures using a Lennard-Jones potential and finds that the fcc structure is marginally more energetically favorable. [2] For a linear ionic crystal model with alternating charges, it derives an expression for the potential energy and work done upon compression. [3] It calculates the cohesive energy of potassium chloride in the zinc blende structure and finds a value very close to that reported for the sodium chloride structure.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    547 views4 pages

    715 hw3 Sol PDF

    Uploaded by

    intanfauziyyah
    This document contains solutions to homework problems about crystal lattice structures and their cohesive energies. [1] It calculates the ratio of cohesive energies of neon in body-centered cubic and face-centered cubic structures using a Lennard-Jones potential and finds that the fcc structure is marginally more energetically favorable. [2] For a linear ionic crystal model with alternating charges, it derives an expression for the potential energy and work done upon compression. [3] It calculates the cohesive energy of potassium chloride in the zinc blende structure and finds a value very close to that reported for the sodium chloride structure.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 4

    Physics 715.

    HW 3 Solutions

    1. Cohesive energy of bcc and fcc neon


    (problem 3.2 in Kittel)

    Using the Lennard-Jones potential, calculate the ratio of the cohesive ener-
    gies of neon in the bcc and fcc structures. The lattice sums are :
    X 1 9.11418 X 1 12.2533
    bcc: 12
    = , = ,
    j6=i
    R a12 j6=i
    R6 a6
    X 1 12.13188 X 1 14.45392
    fcc: 12
    = , = .
    j6=i
    R a12 j6=i
    R6 a6

    Solution

    !12 !6
     
    U () = 2N  0 0
    X X
    = 2N  12 12 6 6 ,
    j
    pij j
    pij

    where = /a; and 12 and 6 are corresponding Madelung constants:


    (bcc) (fcc)
    6 = 12.2533 , 6 = 14.45392 ,
    (bcc) (fcc)
    12 = 9.11418 , 12 = 12.13188 .
    Minimizing the energy, we find:

    U 62
    = 0 (0 )6 = .
    212

    N  62
    U = .
    2 12
    (bcc)
    !2 (fcc)
    U (bcc) 6 12
    = = 0.95663 . . . .
    U (fcc) 6
    (fcc) (bcc)
    12

    1
    Hence, fcc is energetically preferable. Note, however, that the difference is
    only about 4%.

    2. Linear ionic crystal


    (problem 3.5 in Kittel)

    Consider a long line of 2N ions of alternating charge q with a repulsive


    potential energy A/Rn acting only between nearest neighbors. (a) Show
    that at the equilibrium separation R0

    2N q 2 (1 1/n) ln 2
    U (R0 ) = . (1)
    R0
    (b) Let the crystal be compressed so that R0 R0 (1 ). Show that the
    work done in compressing a unit length of the crystal has the leading term
    C 2 /2, where

    (n 1)q 2 ln 2
    C = .
    R02

    Note: You should not expect to obtain this result from the expression for
    U (R0 ), but must use the completer expression for U (R).

    Solution

    (a)


    U (R) 2A 2q 2 X (1)m 2A 2q 2 ln 2
    = n = n .
    N R R m=1 m R R
    P
    Note that the fact that m=1 (1)m /m = ln 2 is readily seen from the
    Taylor series

    X (x)m
    ln(1 + x) = .
    m=1
    m
    Minimizing the energy, we find:
    " #
    U An q 2 ln 2
    = 2N n+1 + .
    R R R2

    2
    U A q 2 ln 2
    = 0 = ,
    R R0n nR0
    yielding the result (1).

    (b) The work per unit length, W , is given by


    U
    W =
    2N R0
    where U is the energy difference and 2N R0 is the total length of the
    system. At the point of minimum, the leading order for U is

    1 2 U
    U (R)2 .
    2 R2 R=R

    0

    (With our parameterization, R = R0 .)


    We find " #
    2U An(n + 1) 2q 2 ln 2
    = 2N .
    R2 Rn+2 R3

    1 2 U N
    U = 3 (n 1)q 2 ln 2 .
    2 R2 R=R

    R0
    0

    Hence,
    (n 1)q 2 ln 2 2
    W = .
    R02 2

    3. Cubic ZnS structure


    (problem 3.6 in Kittel)

    For the short-range repulsion between K and Cl one has Ushort (r) = er/ ,
    with = 0.3417 108 erg, = 0.326
    A. If the structure is of the NaCl type,
    then the Madelung constant is

    NaCl structure: = 1.747565 .

    Calculate the cohesive energy of KCl in the ZnS structure (Chapter 1) in


    which the Madelung constant is

    ZnS structure: = 1.6381

    3
    and compare with the value calculated for KCl in the NaCl structure:
    161.6 kcal/mol (Table 7).

    Solution

    We have
    q 2
    U ()/N = ze ,

    where = R/, z = 4. Minimizing,

    U q 2
    = 0 ze0 = ,
    02

    0 1 q 2
    U (0 ) = N .
    02
    To find the dimensionless number 0 , we need to solve

    q 2
    02 e0 = = 8.482 103 .
    z
    We do it numerically by iterating

    0 = 4.770 + 2 ln 0 ,

    till the process converges to 0 = 9.2105.


    With N = NA we then get U = 161.5 kcal/mol, which coincides (within
    the accuracy of our calculation) with U = 161.6 kcal/mol of the Kittels
    book.

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