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A systematic investigation concerned with the structure, elastic, and finite-temperature thermodynamic properties of Ni 3 P, Ni 12 P 5 , Ni 2 P, Ni 5 P 4 , NiP, cubic NiP 2 (C- NiP 2 ), monoclinic NiP 2 (M- NiP 2 ), and NiP 3 in the Ni–P system is carried out via first-principles calculations. The elastic stiffness...
The isothermal section at 327 °C for the Mg–Si–Zn system has been determined by means of X-ray diffraction (XRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX). No ternary compound has been observed in this work. Five three-phase regions, (Zn)+(Si)+Mg 2 Zn 11 , Mg 2 Zn 11 +MgZn 2 +Mg 2 Si, Mg 2 Zn 3 ...
On the basis of critically reviewed experimental diffusivities available in the literature, a through assessment of the atomic mobilities of Cu, Ni, and Zn in fcc Cu–Ni–Zn alloys was conducted using the DICTRA software. Comprehensive comparisons show that good agreements between the presently calculated diffusion coefficients and the experimental data were obtained. The reliability of the atomic mobilities...
The isothermal section of the Cu–Si–Zn ternary system at 600 °C was experimentally determined with fifteen alloys by means of optical microscopy, X-ray diffraction, and the scanning electron microscopy with energy dispersive X-ray spectroscopy. At 600 °C, no ternary compounds were observed, and five three-phase equilibria were well determined. In particular, the longstanding controversy regarding...
The increased application of quantum-mechanical-based methodologies to the study of alloy stability has required a re-assessment of the field. The focus is mainly on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio methods with their approximations, constraints, and limitations, recommendations are made for a good usage of first-principles...
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