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    Calculosmat

    Uploaded by

    KATHIA
    1. The document contains examples and exercises for calculating lattice parameters from X-ray diffraction data using least squares regression. 2. Example 1 contains diffraction data with HKL indices and d/a ratios, and calculates the lattice parameter a. 3. Exercises 1 and 2 contain similar diffraction data and calculate the lattice parameters a as 3.64905 Å and 2.8860 Å, 5.163977 Å respectively.

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    Calculosmat

    Uploaded by

    KATHIA
    9 views11 pages
    1. The document contains examples and exercises for calculating lattice parameters from X-ray diffraction data using least squares regression. 2. Example 1 contains diffraction data with HKL indices and d/a ratios, and calculates the lattice parameter a. 3. Exercises 1 and 2 contain similar diffraction data and calculate the lattice parameters a as 3.64905 Å and 2.8860 Å, 5.163977 Å respectively.

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    calculosmat

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    1. The document contains examples and exercises for calculating lattice parameters from X-ray diffraction data using least squares regression. 2. Example 1 contains diffraction data with HKL indices and d/a ratios, and calculates the lattice parameter a. 3. Exercises 1 and 2 contain similar diffraction data and calculate the lattice parameters a as 3.64905 Å and 2.8860 Å, 5.163977 Å respectively.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as docx, pdf, or txt
    9 views11 pages

    Calculosmat

    Uploaded by

    KATHIA
    1. The document contains examples and exercises for calculating lattice parameters from X-ray diffraction data using least squares regression. 2. Example 1 contains diffraction data with HKL indices and d/a ratios, and calculates the lattice parameter a. 3. Exercises 1 and 2 contain similar diffraction data and calculate the lattice parameters a as 3.64905 Å and 2.8860 Å, 5.163977 Å respectively.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    of 11

    EJEMPLO 1

    EJERCICIO 1
    EJERCICIO 2
    PARAMETROS DE RED
    2 2 2
    1 h +k +l
    =
    d2 a2

    EJEMPLO 1

    H K L d/A
    2 0 0 1.82450
    2 2 0 1.29012
    3 1 1 1.10021
    2 2 2 1.05338

    1.

    1 22 +02 +0 2 1 4
    2
    = 2 2
    = 2
    1.82450 a 1.82450 a
    2.
    2 2 2
    1 2 +2 + 0 1 8
    2
    = 2 2
    = 2
    1.29012 a 1.29012 a
    3.
    2 2 2
    1 3 +1 + 1 1 11
    2
    = 2 2
    = 2
    1.10021 a 1.10021 a
    4.
    2 2 2
    1 2 +2 +2 1 12
    2
    = 2 2
    = 2
    1.05338 a 1.05338 a

    MATRIZ

    1
    2
    4
    1.82450
    1
    1.29012
    2
    1
    8 2
    a ( )
    1
    2
    11
    1.10021
    1
    2
    12
    1.05338

    Y=A*X
    Mínimos cuadrados.
    −1
    ^x =( A T A ) ( AT Y )
    T
    A =( 4 8 11 12 )

    ()
    4
    AT A=( 4 8 11 12 ) 8 = ( 42 82 112 122 )=345
    11
    12

    1
    ( A¿¿ T A)−1= ¿
    345

    ()
    1
    1.824502
    1
    2
    T 1.29012 25.9101
    A Y =( 4 8 1112 )∗ = =0.07510 173913
    1 345
    1.100212
    1
    1.053382

    1 1
    =
    a 0.07510
    2

    a=∓
    √ 1
    0.07510
    =∓ 3.64905182 ⃗
    A
    EJERCICIO 1

    H K L d/A
    1 1 0 2.04071
    2 0 0 1.44300
    2 1 1 1.17820
    2 2 0 1.02036

    1.

    1 12 +12+ 02 1 2
    2
    = 2 2
    = 2
    2.04071 a 2.04071 a
    2.

    1 22 +02 +0 2 1 4
    2
    = 2 2
    = 2
    1.44300 a 1.44300 a
    3.

    1 22 +12 +12 1 6
    2
    = 2 2
    = 2
    1.17820 a 1.17820 a
    4.
    2 2 2
    1 2 +2 +0 1 8
    2
    = 2 2
    = 2
    1.02036 a 1.02036 a

    MATRIZ

    1
    2
    2.040712
    1
    1.44300 2
    1
    4 2
    a ( )
    1
    2
    6
    1.17820
    1
    8
    1.020362

    Y=A*X
    Mínimos cuadrados.
    −1
    ^x =( A A ) ( A Y )
    T T

    AT =( 2 4 6 8 )

    ()
    2
    4
    T
    A A=( 2 4 6 8 )
    6
    = ( 22 4
    2
    6 8 )=120
    2 2

    1
    ( A¿¿ T A)−1= ¿
    120

    ()
    1
    2
    2.04071
    1
    2
    14.4074
    AT Y =( 2 4 6 8 )∗ 1.44300 = =0.12006
    1 120
    1.178202
    1
    2
    1.02036

    1 1
    =
    a 0.12006
    2

    a=∓
    √ 1
    0.12006
    =∓ 2.8860 ⃗
    A

    EJERCICIO 2
    H K L d/A
    2 0 2 1.82434
    -2 0 2 1.82434
    0 2 2 1.82434
    2 -2 0 1.82434

    1.
    2 2 2
    1 2 +0 + 2 1 8
    2
    = 2 2
    = 2
    1.82434 a 1.82434 a
    2.
    2 2 2
    1 −2 + 0 + 2 1 8
    2
    = 2 2
    = 2
    1.82434 a 1.82434 a
    3.
    2 2 2
    1 0 +2 +2 1 8
    2
    = 2 2
    = 2
    1.82434 a 1.82434 a
    4.

    1 22+−2 2+0 2 1 8
    2
    = 2 2
    = 2
    1.82434 a 1.82434 a

    MATRIZ

    1
    8
    1.824342
    1
    1.82434
    2
    1
    8 2
    a ( )
    1
    8
    1.824342
    1
    2
    8
    1.82434

    Y=A*X
    Mínimos cuadrados.
    −1
    ^x =( A A ) ( A Y )
    T T

    AT =( 8 8 8 8 )

    ()
    8
    8
    T
    A A=( 8 8 8 8 )
    8
    = (82 2
    8 8 8 ) =256
    2 2

    1
    ( A¿¿ T A)−1= ¿
    253

    ()
    1
    2
    1.82434
    1
    2
    9.6147
    AT Y =( 8 8 8 8 )∗ 1.82434 = =0.03755
    1 256
    1.82434 2
    1
    2
    1.82434

    1 1
    =
    a 0.0375
    2

    a=∓
    √ 1
    0.0375
    =∓ 5.163977 ⃗
    A

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