Continuum mechanics of nonideal crystals: Microscopic approach based on projection-operator formalism

Florian Miserez, Saswati Ganguly, Rudolf Haussmann, and Matthias Fuchs
Phys. Rev. E 106, 054125 – Published 10 November 2022

Abstract

We present a microscopic derivation of the laws of continuum mechanics of nonideal ordered solids including dissipation, defect diffusion, and heat transport. The 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 formulas, providing the basis for their measurement in atomistic simulations or colloidal experiments. The approach to the linearized continuum mechanics and results are compared to others from the literature.

  • Received 3 June 2022
  • Accepted 24 October 2022

DOI:https://doi.org/10.1103/PhysRevE.106.054125

©2022 American Physical Society

Physics Subject Headings (PhySH)

Polymers & Soft MatterStatistical Physics & Thermodynamics

Authors & Affiliations

Florian Miserez, Saswati Ganguly*, Rudolf Haussmann, and Matthias Fuchs

  • Fachbereich Physik, Universität Konstanz, D-78457 Konstanz, Germany

  • *Correspondence author: saswati.ganguly@uni-konstanz.de

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Issue

Vol. 106, Iss. 5 — November 2022

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