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A solution-based thermodynamic description of the ternary Ni–Al–Mo system is developed here, incorporating first-principles calculations and reported modeling of the binary Ni–Al, Ni–Mo and Al–Mo systems. To search for the configurations with the lowest energies of the N phase, the Alloy Theoretic Automated Toolkit (ATAT) was employed and combined with VASP. The liquid, bcc and γ-fcc phases are modeled...
Phase equilibria of Fe–Ti–Bi ternary system have been studied in this work. Firstly, by using alloy sampling, the isothermal section of Fe–Ti–Bi ternary system at 773K was determined, where the existence of a ternary phase Bi2FeTi4 was confirmed. Meanwhile, formation enthalpies of the intermediate phases BiTi2, Bi9Ti8 and Bi2FeTi4, were obtained with first-principles calculations. Based on experimental...
We present a new algorithm to generate Special Quasirandom Structures (SQS), i.e., best periodic supercell approximations to the true disordered state for a given number of atoms per supercell. The method is based on a Monte Carlo simulated annealing loop with an objective function that seeks to perfectly match the maximum number of correlation functions (as opposed to merely minimizing the distance...
The Ta–V system is an interesting system exhibiting the existence of Laves phases among elements of the same group in the periodic system, and with an unusual order of stability of Laves phase structures at 0 K. Whereas the hexagonal C14 Laves phase is stable at 0 K and at high temperatures, the C15 structure is the most stable Laves phase at intermediate temperatures.The ab initio calculations of...
Solution-based thermodynamic descriptions of the Ni–Ta and Ni–Mo–Ta systems are developed with supporting first-principles calculations and reported experimental data for parameter evaluation. For the Ni–Ta system, the liquid, bcc and fcc phases are described with a random solution model, D0 22 –Ni 3 Ta is treated as a stoichiometric compound, and the remaining compounds are modeled...
A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) crystal structures are studied...
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