Unifying temperature definition in atomistic and field representations of conservation laws

TL;DR

This paper introduces a formalism that unifies atomistic and continuum descriptions of temperature and conservation laws, enabling multiscale modeling of thermal and mechanical processes.

Contribution

It develops a new theoretical framework deriving field quantities and conservation laws from atomistic data using distribution theory, integrating temperature into a unified continuum-atomistic model.

Findings

Accurately captures thermal fluctuations and phonon effects.

Demonstrates dislocation dynamics influenced by temperature.

Models wave attenuation due to thermal phonons.

Abstract

This work presents a formalism to derive field quantities and conservation laws from the atomistic using the theory of distributions as the mathematical tool. By defining temperature as a derived quantity as that in molecular kinetic theory and atomistic simulations, a field representation of the conservation law of linear momentum is derived and expressed in terms of temperature field, leading to a unified atomistic and continuum description of temperature and a new conservation equation of linear momentum that, supplemented by an interatomic potential, completely governs thermal and mechanical processes across scales from the atomic to the continuum. The conservation equation can be used to solve atomistic trajectories for systems at finite temperatures, as well as the evolution of field quantities in space and time, with atomic or multiscale resolution. Four sets of numerical examples are presented to demonstrate the efficacy of the formulation in capturing the effect of temperature or thermal fluctuations, including phonon density of states, thermally activated dislocation motion, dislocation formation during epitaxial processes, and attenuation of longitudinal acoustic waves as a result of their interaction with thermal phonons.