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Quantum mechanics based multiscale modeling of stress-induced phase transformations in iron

Lew, A. and Caspersen, K. and Carter, E. A. and Ortiz, M. (2006) Quantum mechanics based multiscale modeling of stress-induced phase transformations in iron. Journal of the Mechanics and Physics of Solids, 54 (6). pp. 1276-1303. ISSN 0022-5096. https://resolver.caltech.edu/CaltechAUTHORS:20171128-102325449

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Abstract

The ground state crystal structure of Fe, ferromagnetic body-centered cubic (bcc), undergoes a stress-induced martensitic phase transformation to a hexagonally close-packed (hcp) structure. Both bcc and hcp have been observed to coexist over a large range deformations, such that the nonlinearities in the constitutive behavior of each phase need to be included for an accurate description. We present herein a methodology to construct high-fidelity quantum mechanics based nonlinear elastic energy densities, amenable to be included in microstructural optimization procedures like sequential lamination. We use the model to show that the transition pressure (TP) has a strong dependence on relatively small amounts of shear deformation, and to investigate the value of the TP under uniaxial compressions, presumably found in shock-loaded materials. Results hint that more complex deformation patterns may need be present to be consistent with measured experimental values.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/j.jmps.2005.11.009DOIArticle
https://www.sciencedirect.com/science/article/pii/S002250960500219XPublisherArticle
ORCID:
AuthorORCID
Carter, E. A.0000-0001-7330-7554
Ortiz, M.0000-0001-5877-4824
Additional Information:© 2006 Elsevier. Received 15 August 2005, Revised 3 November 2005, Accepted 19 November 2005, Available online 10 February 2006. We gratefully acknowledge support through Caltech's DOE ASCI/ASAP Center for the Simulation for the Dynamic Response of Materials and from the Office of Naval Research. We also acknowledge Dr. Matt Fago, whose implementation of the lamination algorithm of (Aubry et al., 2003) is employed in this work.
Group:GALCIT
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Subject Keywords:Iron; Phase transformations; Pressure; Shear; Sequential lamination; Multiscale
Issue or Number:6
Record Number:CaltechAUTHORS:20171128-102325449
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20171128-102325449
Official Citation:A. Lew, K. Caspersen, E.A. Carter, M. Ortiz, Quantum mechanics based multiscale modeling of stress-induced phase transformations in iron, In Journal of the Mechanics and Physics of Solids, Volume 54, Issue 6, 2006, Pages 1276-1303, ISSN 0022-5096, https://doi.org/10.1016/j.jmps.2005.11.009. (http://www.sciencedirect.com/science/article/pii/S002250960500219X)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:83501
Collection:CaltechAUTHORS
Deposited By: Lydia Suarez
Deposited On:28 Nov 2017 18:43
Last Modified:09 Mar 2020 13:18

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