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Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
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 ...
Na-Doped Pb(S,Se,Te) CALPHAD Assessment
The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ...
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 ...
Thermodynamic assessment of the Co-Ta system
The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for ...