Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit

A Abu-Odeh and J Warren, COMPUTATIONAL MATERIALS SCIENCE, 252, 113785 (2025).

DOI: 10.1016/j.commatsci.2025.113785

An accurate description of elastic effects of coherent microstructures is necessary for the predictive modeling of microstructural evolution in many structural materials. To date, there has not been a demonstration on how continuum elasticity models are able to reproduce finite- temperature stress-fields and elastic energy estimates of coherent precipitates from atomistic simulations. We present a comparison of stress-fields of coherent precipitates in the body-centered cubic (BCC) Fe-Cr system obtained from atomistic simulation data and from continuum elasticity modeling. The magnitude and topology of the stress-fields show good agreement between the two approaches, and we show the importance of elastic effects on the Gibbs-Thompson effect for this small lattice misfit system. We conclude with a discussion of potential complications of continuum modeling for systems with larger misfit.

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