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Debye function

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In mathematics, the family of Debye functions is defined by

Contents

D n ( x ) = n x n ∫ 0 x t n e t − 1 d t .

The functions are named in honor of Peter Debye, who came across this function (with n = 3) in 1912 when he analytically computed the heat capacity of what is now called the Debye model.

Relation to other functions

The Debye functions are closely related to the Polylogarithm.

Series Expansion

According to,

D n ( x ) = 1 − n 2 ( n + 1 ) x + n ∑ k = 1 ∞ B 2 k ( 2 k + n ) ( 2 k ) ! x 2 k , | x | < 2 π ,   n ≥ 1.

Limiting values

For x → 0  :

D n ( 0 ) = 1.

For x ≪ 1  : D n is given by the Gamma function and the Riemann zeta function:

D n ( x ) ∝ ∫ 0 ∞ d t t n exp ⁡ ( t ) − 1 = Γ ( n + 1 ) ζ ( n + 1 ) . [ ℜ n > 0 ]

The Debye model

The Debye model has a density of vibrational states

g D ( ω ) = 9 ω 2 ω D 3 for 0 ≤ ω ≤ ω D

with the Debye frequency ωD.

Internal energy and heat capacity

Inserting g into the internal energy

U = ∫ 0 ∞ d ω g ( ω ) ℏ ω n ( ω )

with the Bose–Einstein distribution

n ( ω ) = 1 exp ⁡ ( ℏ ω / k B T ) − 1 .

one obtains

U = 3 k B T D 3 ( ℏ ω D / k B T ) .

The heat capacity is the derivative thereof.

Mean squared displacement

The intensity of X-ray diffraction or neutron diffraction at wavenumber q is given by the Debye-Waller factor or the Lamb-Mössbauer factor. For isotropic systems it takes the form

exp ⁡ ( − 2 W ( q ) ) = exp ⁡ ( − q 2 ⟨ u x 2 ⟩ ).

In this expression, the mean squared displacement refers to just once Cartesian component ux of the vector u that describes the displacement of atoms from their equilibrium positions. Assuming harmonicity and developing into normal modes, one obtains

2 W ( q ) = ℏ 2 q 2 6 M k B T ∫ 0 ∞ d ω k B T ℏ ω g ( ω ) coth ⁡ ℏ ω 2 k B T = ℏ 2 q 2 6 M k B T ∫ 0 ∞ d ω k B T ℏ ω g ( ω ) [ 2 exp ⁡ ( ℏ ω / k B T ) − 1 + 1 ] .

Inserting the density of states from the Debye model, one obtains

2 W ( q ) = 3 2 ℏ 2 q 2 M ℏ ω D [ 2 ( k B T ℏ ω D ) D 1 ( ℏ ω D k B T ) + 1 2 ] .

Implementations

  • Fortran 77 code by Allan MacLeod from Transactions on Mathematical Software
  • Fortran 90 version
  • C version of the GNU Scientific Library

    • References

    Debye function Wikipedia
    (Text) CC BY-SA