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Finite-temperature stress calculation and phonon dispersion

evolution in uniaxially strained aluminum crystal

The stress-strain pair of virial stress and classical strain, based on displacement gradients of
atomic equilibrium positions, is routinely used to obtain continuum mechanical measures from
molecular dynamics simulations. However, non-affine deformations arising from thermal
vibrations have also been considered to have significant influence on macroscopic mechanical
behavior. For instance, based on neutron scattering experiments and ab initio simulations, they
have been proposed to be precursors to deformation-induced phase transition or mechanical
instability. To quantify the energetic contribution of thermal vibration to the mechanics of
deformation, we have derived work conjugate stresses to (a) first order deformation gradients
corresponding to atomic equilibrium positions as well as to (b) vibration tensors corresponding
to second moments of atomic position. Using MD simulation in NVT ensembles for fcc
aluminum subjected to [100] uniaxial extension, we unveil the effect of these measures on the
mechanical behavior in the elastic range and in the vicinity of softening. Furthermore, we
compute the phonon dispersion under strained conditions using the second moments of atomic
position. Anomalies in the phonon dispersion and group velocity distribution are also explained
by the non-affinity of the thermal lattice vibrations. The results reflect that while the
deformation gradient of equilibrium atomic positions explores the global potential energy well of
the system, the vibration tensor explores the local potential wells at individual atomic sites. The
results show the usefulness of the derived work-conjugate pairs for continuum modeling of high
temperature mechanical behavior.