Struct DebyeModel 

pub struct DebyeModel {
    pub theta_d: f64,
    pub n_atoms: f64,
}

Debye specific heat model.

Cv = 9Nk_B * (T/Theta_D)^3 * integral_0^{Theta_D/T} x^4*e^x/(e^x - 1)^2 dx

In the high-T limit: Cv -> 3Nk_B (Dulong-Petit). In the low-T limit: Cv ~ T^3.

Fields

theta_d: f64

Debye temperature Theta_D (K).

n_atoms: f64

Number of atoms per formula unit (for molar heat capacity).

Implementations

impl DebyeModel

pub fn new(theta_d: f64, n_atoms: f64) -> Self

Create a new Debye model.

pub fn molar_cv(&self, temperature: f64) -> f64

Molar heat capacity Cv (J/(mol*K)) at temperature T.

Uses numerical integration with Simpson’s rule.

pub fn dulong_petit(&self) -> f64

Dulong-Petit limit: Cv = 3nR.