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arXiv · 2205.08405

Continuum mechanics for the elastic properties of crystals: Microscopic approach based on projection-operator formalism

Florian Miserez·Saswati Ganguly·Rudolf Haussmann·Matthias Fuchs
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Abstract

We present a microscopic derivation of the laws of continuum mechanics of nonideal ordered solids including dissipation, defect diffusion, and heat transport. Starting point is the classical many-body Hamiltonian. The approach relies on the Zwanzig-Mori projection operator formalism to connect microscopic fluctuations to thermodynamic derivatives and transport coefficients. Conservation laws and spontaneous symmetry breaking, implemented via Bogoliubov's inequality, determine the selection of the slow variables. Density fluctuations in reciprocal space encode the displacement field and the defect concentration. Isothermal and adiabatic elastic constants are obtained from equilibrium correlations, while transport coefficients are given as Green-Kubo formulae, providing the basis for their measurement in atomistic simulations or colloidal experiments. The approach and results are compared to others from the literature.

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Florian Miserez, Saswati Ganguly, Rudolf Haussmann, Matthias Fuchs. 2022-05-17. Continuum mechanics for the elastic properties of crystals: Microscopic approach based on projection-operator formalism. https://doi.org/10.1103/physreve.106.054125

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