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Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
(2016-04-20)
Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ...
Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
(2018-03-03)
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 ...
Fitting database entries for a modified embedded atom method potential for interstitial oxygen in titanium
(2016-07-25)
Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization ...
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations
(2018-12-16)
The hexagonal close-packed (hcp) $\epsilon$-martensite phase in steels nucleates from the austenite parent phase during plastic straining and can be stabilized by solute additions. We compute the lattice parameters and ...