Abstract
AbstractContributions of anharmonicity to the size and surface effects in the specific heat of the monatomic linear chain are investigated with anharmonic perturbation theory for small to intermediate number of atoms and for temperatures from 0 K up to θ0, the zero‐temperature Debye temperature. It is shown that the surface specific heat CS can reliably be extracted for chains of intermediate particle number, although size effects are still quite appreciable for chains of as many as 50 atoms. The main effects of anharmonicity in the surface specific heat (as compared to that of a harmonic chain) are a small peak at T ≈ 0.09θ0 and a linear increase with T for T ⪆ 0.7θ0.
Published Version
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