@article{6705f51c824b40fb9434ab12c67907e7,
title = "Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations",
abstract = " The hexagonal close-packed (hcp) ε-martensite phase in steels nucleates from the γ-austenite parent phase and can undergo further transformation to the α ′ -martensite phase or exist as a metastable phase depending on temperature, mechanical loading, and alloy chemistry. The solute-dependent lattice parameters and elastic stiffness coefficients C ij of hcp Fe influence the mechanical properties of steels containing the ε-martensite phase, as well as the martensitic transformations between the phases. We use density functional theory to calculate the lattice parameters and C ij of single-crystal hcp Fe as functions of solute concentration in the dilute limit for the substitutional solutes Al, B, Cu, Mn, and Si, and the octahedral interstitial solutes C and N. Our computationally efficient methodology separates the solute dependence of the C ij into lattice strain and chemical bonding contributions. The computed data can be used to estimate the effect of solutes on polycrystalline elastic moduli and the strain energy associated with martensitic transformations. The data can also serve as inputs to microstructure-based models of multiphase steels containing the ε-martensite phase.",
keywords = "Ab initio, DFT, Elastic constants, Iron, Lattice parameters, Martensite, Solutes, Steel, hcp",
author = "Fellinger, {Michael R.} and Hector, {Louis G.} and Trinkle, {Dallas R.}",
note = "Funding Information: This material is based upon work supported by the Department of Energy National Energy Technology Laboratory under Award Number(s) DE-EE0005976. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. The research was performed using computational resources sponsored by the Department of Energy{\textquoteright}s Office of Energy Efficiency and Renewable Energy and located at the National Renewable Energy Laboratory. Additional computational resources were provided by the National Energy Research Scientific Computing Center, the General Motors High Performance Computing Center, and the Taub cluster maintained and operated by the Computational Science and Engineering Program at the University of Illinois. Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",
year = "2019",
month = jun,
day = "15",
doi = "10.1016/j.commatsci.2019.03.056",
language = "English (US)",
volume = "164",
pages = "116--126",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
}