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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 ...
Na-Doped Pb(S,Se,Te) CALPHAD Assessment
(2018-08-02)
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 ...
Experimental Investigation and Thermodynamic Modeling of the Co-Rich Region in the Co-Al-Ni-W Quaternary System
(2017-03-20)
The stabilities of the γ-(Co), γ′-Co3(Al,W), μ-Co7W6, β-CoAl and α-(W) phases in the Co-Al-W and Ni-Al-W ternary systems were investigated at 900, 1000, 1100 and 1300 °C. Electron probe microanalysis was used to determine ...
Thermodynamic Description of the Ti-Al-O System Based on Experimental Data
(2017-06-08)
Phase equilibria of the TiO2-Al2O3 system were investigated experimentally using XRD, SEM/EDX and DTA methods. Temperature stability limits of the aluminum titanate (Al2TiO5) were detected. The thermodynamic parameters of ...
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 ...
Thermodynamic assessment of the Co-Ta system
(2018-12)
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 ...