The effects of stress, temperature and facet structure on growth of twins in Mg: a molecular dynamics and phase field study
Abstract
The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Université de Lorraine (France)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC). Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1756806
- Alternate Identifier(s):
- OSTI ID: 1811099
- Report Number(s):
- LA-UR-20-24483
Journal ID: ISSN 1359-6454
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 208; Journal Issue: C; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Magnesium; Twinning; Molecular Dynamics; Phase-Field
Citation Formats
Gong, Mingyu, Graham, John Thomas, Taupin, Vincent Gilbert Andre, and Capolungo, Laurent. The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study. United States: N. p., 2020.
Web. doi:10.1016/j.actamat.2020.116603.
Gong, Mingyu, Graham, John Thomas, Taupin, Vincent Gilbert Andre, & Capolungo, Laurent. The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study. United States. https://doi.org/10.1016/j.actamat.2020.116603
Gong, Mingyu, Graham, John Thomas, Taupin, Vincent Gilbert Andre, and Capolungo, Laurent. Thu .
"The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study". United States. https://doi.org/10.1016/j.actamat.2020.116603. https://www.osti.gov/servlets/purl/1756806.
@article{osti_1756806,
title = {The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study},
author = {Gong, Mingyu and Graham, John Thomas and Taupin, Vincent Gilbert Andre and Capolungo, Laurent},
abstractNote = {The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of { 10 1 ¯ 2 } twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing { 10 1 ¯ 2 } 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.},
doi = {10.1016/j.actamat.2020.116603},
journal = {Acta Materialia},
number = C,
volume = 208,
place = {United States},
year = {Thu Dec 24 00:00:00 EST 2020},
month = {Thu Dec 24 00:00:00 EST 2020}
}
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