Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
- University of Illinois at Urbana-Champaign, Urbana, IL (United States). Department of Materials Science and Engineering
- General Motors, R&D Center, Warren, MI (United States)
In this study, we compute changes in the lattice parameters and elastic stiffness coefficients Cij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the lattice parameters as well as strain contributions to the changes in the Cij. We also compute chemical contributions to the changes in the Cij, and show that the sum of the strain and chemical contributions agree with more computationally expensive direct calculations that simultaneously incorporate both contributions. Octahedral interstitial solutes, with C being the most important addition in steels, must be present to stabilize the bct phase over the body-centered cubic phase. We therefore compute the effects of interactions between interstitial C solutes and substitutional solutes on the bct lattice parameters and Cij for all possible solute configurations in the dilute limit, and thermally average the results to obtain effective changes in properties due to each solute. Finally, the computed data can be used to estimate solute-induced changes in mechanical properties such as strength and ductility, and can be directly incorporated into mesoscale simulations of multiphase steels to model solute effects on the bct martensite phase.
- Research Organization:
- University of Illinois at Urbana-Champaign, Urbana, IL (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- Grant/Contract Number:
- EE0005976
- OSTI ID:
- 1437558
- Alternate ID(s):
- OSTI ID: 1582742
- Journal Information:
- Computational Materials Science, Vol. 152; ISSN 0927-0256
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Local electronic descriptors for solute-defect interactions in bcc refractory metals
|
journal | October 2019 |
Roles of microstructure, inclusion, and surface roughness on rolling contact fatigue of a wind turbine gear
|
journal | January 2020 |
Similar Records
Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations