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Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
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 ...
Geometries of edge and mixed dislocations in bcc Fe from first principles calculations
We use density functional theory (DFT) to compute the core structures of a_0(010) edge, a_0(011) edge, a_0/2[-1-11](1-10) edge, and a_0/2(1-10) 71 degree mixed dislocations in body-centered cubic (bcc) Fe. ...
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations
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 ...