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    The document contains mathematical expressions for calculating total potential energy (utot) as the sum of atomic potential energy (ua) and repulsive potential energy (ur). It then takes the derivatives of ua and ur with respect to h and Σn and simplifies the expressions. This results in equations for the force (F), stress (τ), and their atomic and repulsive components.

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    The document contains mathematical expressions for calculating total potential energy (utot) as the sum of atomic potential energy (ua) and repulsive potential energy (ur). It then takes the derivatives of ua and ur with respect to h and Σn and simplifies the expressions. This results in equations for the force (F), stress (τ), and their atomic and repulsive components.

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    © All Rights Reserved
    Download as PS, PDF, TXT or read online from Scribd
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    22 views1 page

    Calculation

    Uploaded by

    abdo
    The document contains mathematical expressions for calculating total potential energy (utot) as the sum of atomic potential energy (ua) and repulsive potential energy (ur). It then takes the derivatives of ua and ur with respect to h and Σn and simplifies the expressions. This results in equations for the force (F), stress (τ), and their atomic and repulsive components.

    Copyright:

    © All Rights Reserved
    Download as PS, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as ps, pdf, or txt
    of 1

    ua = - HA * ΣLJ ^ 6L  H24 * Σn ^ 5 * Hh ^ 2 - Σn ^ 2LL *

    H4 * Σn ^ 3 * h + 2 * Hh ^ 2 - Σn ^ 2L * Σn ^ 2 * Log@Hh - ΣnL  Hh + ΣnLDL;


    ur = H2 * A * ΣLJ ^ 12L  H4725 * Hh ^ 2 - Σn ^ 2L ^ 7L * H35 * h ^ 5 + 70 * Σn ^ 2 * h ^ 3 + 15 * Σn ^ 4 * hL;
    utot = ua + ur;

    In[18]:= Fa = Simplify@D@ua, hDD


    Fr = Simplify@D@ur, hDD
    Τa = Simplify@ - D@ua, ΣnD  ΣnD
    Τr = Simplify@ - D@ur, ΣnD  ΣnD
    A ΣLJ6
    Out[18]=
    3 Hh2 - Σn2 L2
    2 A ΣLJ12 H21 h6 + 63 h4 Σn2 + 27 h2 Σn4 + Σn6 L
    Out[19]= -
    315 Hh2 - Σn2 L8
    h-Σn
    A ΣLJ6 I6 h3 Σn - 10 h Σn3 + 3 Hh2 - Σn2 L2 LogA h+Σn EM
    Out[20]= -
    12 Σn5 Hh2 - Σn2 L2
    4 A ΣLJ12 H21 h5 + 30 h3 Σn2 + 5 h Σn4 L
    Out[21]= -
    315 Hh2 - Σn2 L8

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