Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from firstprinciples calculations
Abstract
The hexagonal closepacked (hcp) $$\epsilon$$martensite phase in steels nucleates from the $$\gamma$$austenite parent phase and can undergo further transformation to the $$\alpha'$$martensite phase or exist as a metastable phase depending on temperature, mechanical loading, and alloy chemistry. The solutedependent lattice parameters and elastic stiffness coefficients $$C_{ij}$$ of hcp Fe influence the mechanical properties of steels containing the $$\epsilon$$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 singlecrystal 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. In conclusion, the data can also serve as inputs to microstructurebased models of multiphase steels containing the $$\epsilon$$martensite phase.
 Authors:

 Univ. of Illinois at UrbanaChampaign, Urbana, IL (United States)
 General Motors Global R&D Center, Warren, MI (United States)
 Publication Date:
 Research Org.:
 Univ. of Illinois at UrbanaChampaign, Urbana, IL (United States)
 Sponsoring Org.:
 USDOE Office of Energy Efficiency and Renewable Energy (EERE)
 OSTI Identifier:
 1503323
 Grant/Contract Number:
 EE0005976
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Computational Materials Science
 Additional Journal Information:
 Journal Volume: 164; Related Information: The raw and processed data required to reproduce these findings are available to download from http://hdl.handle.net/11256/982.; Journal ID: ISSN 09270256
 Publisher:
 Elsevier
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; lattice parameters; elastic constants; solutes; iron; steel; hcp; martensite; ab initio; DFT
Citation Formats
Fellinger, Michael R., Hector, Jr., Louis G., and Trinkle, Dallas R. Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from firstprinciples calculations. United States: N. p., 2019.
Web. doi:10.1016/j.commatsci.2019.03.056.
Fellinger, Michael R., Hector, Jr., Louis G., & Trinkle, Dallas R. Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from firstprinciples calculations. United States. doi:10.1016/j.commatsci.2019.03.056.
Fellinger, Michael R., Hector, Jr., Louis G., and Trinkle, Dallas R. Wed .
"Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from firstprinciples calculations". United States. doi:10.1016/j.commatsci.2019.03.056. https://www.osti.gov/servlets/purl/1503323.
@article{osti_1503323,
title = {Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from firstprinciples calculations},
author = {Fellinger, Michael R. and Hector, Jr., Louis G. and Trinkle, Dallas R.},
abstractNote = {The hexagonal closepacked (hcp) $\epsilon$martensite phase in steels nucleates from the $\gamma$austenite parent phase and can undergo further transformation to the $\alpha'$martensite phase or exist as a metastable phase depending on temperature, mechanical loading, and alloy chemistry. The solutedependent lattice parameters and elastic stiffness coefficients $C_{ij}$ of hcp Fe influence the mechanical properties of steels containing the $\epsilon$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 singlecrystal 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. In conclusion, the data can also serve as inputs to microstructurebased models of multiphase steels containing the $\epsilon$martensite phase.},
doi = {10.1016/j.commatsci.2019.03.056},
journal = {Computational Materials Science},
number = ,
volume = 164,
place = {United States},
year = {2019},
month = {3}
}