Abu-Odeh, A.
and Warren, J.
(2024),
Finite-Temperature Atomistic and Continuum Stress Fields of Coherent Precipitates with a Small Lattice Misfit, Computational Materials Science
(Accessed October 14, 2025)
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Finite-Temperature Atomistic and Continuum Stress Fields of Coherent Precipitates with a Small Lattice Misfit
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Abstract
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 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.Citation
Computational Materials Science
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Created November 5, 2024, Updated November 7, 2024