# Computational Materials Science

Computational Materials Science > 2013 > 66 > Complete > 50-64

Computational Materials Science > 2013 > 66 > Complete > 84-95

Computational Materials Science > 2013 > 66 > Complete > 20-27

_{2}O–SiO

_{2}(M=K, Na) binary systems were assessed using the Calculation of Phase Diagram (CALPHAD) technique. The thermochemical and phase equilibrium information taken from the literature for these two binary systems have been evaluated, and a series of thermodynamic parameters was obtained to describe each phase in these systems. The liquid phase was described...

Computational Materials Science > 2013 > 66 > Complete > 96-103

Computational Materials Science > 2013 > 66 > Complete > 65-83

Computational Materials Science > 2013 > 66 > Complete > 14-19

Computational Materials Science > 2013 > 66 > Complete > 3-13

Computational Materials Science > 2013 > 66 > Complete > 34-49

Computational Materials Science > 2013 > 66 > Complete > 28-33

^{2}to 10

^{7}Pa and in the temperature range from 500 to 3000K. Diagrams of liquid–vapor phase equilibria for the Pb–Bi system have been constructed. A good agreement between experimental results and the carried out calculations on the Pb–Bi phase diagrams is observed.

Computational Materials Science > 2013 > 67 > Complete > 292-295

_{3}N

_{4}, β-Ge

_{3}N

_{4}, and γ-Ge

_{3}N

_{4}are calculated using density functional theory with the local density approximation. The band energies of special k-points in the Brillouin zone are corrected using the GW approximation to accurately predict the band gap energy. The γ-Ge

_{3}N

_{4}has a direct band gap...

Computational Materials Science > 2013 > 67 > Complete > 182-187

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Computational Materials Science > 2013 > 67 > Complete > 334-340

Computational Materials Science > 2013 > 67 > Complete > 341-345

_{D}) of the hexagonal ε-Fe

_{3}N. The structural and elastic properties of ε-Fe

_{3}N were well described by considering the Fe 3d on-site Coulomb energy. The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio determined by...

Computational Materials Science > 2013 > 67 > Complete > 207-215

Computational Materials Science > 2013 > 67 > Complete > 146-150

^{3}bonds, which increases with density and reaches over 80% at 3.0g/cm

^{3}. To perform large-scale simulations of DLC using interatomic potentials one should be able to generate this structure using a melting and quenching procedure. In the present work, we evaluate the accuracy of different...

Computational Materials Science > 2013 > 67 > Complete > 35-39

Computational Materials Science > 2013 > 67 > Complete > 287-291

_{B}. The most important property in these alkaline metal nitrides is that the half-metallicity is originated from the polarization of the p-N orbitals not present in the conventional...