First-principles calculations of stability and phase equilibria in the Fe–Ni system

This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.

Download Full-text

Why First-Principles Calculations for Alloy Phase Equilibria?

Ordered Intermetallics — Physical Metallurgy and Mechanical Behaviour ◽

10.1007/978-94-011-2534-5_3 ◽

1992 ◽

pp. 37-45 ◽

Cited By ~ 3

Author(s):

D. Fontaine

Keyword(s):

Phase Equilibria ◽

First Principles ◽

First Principles Calculations

Download Full-text

Non-empirical phase equilibria in the Cr–Mo system: A combination of first-principles calculations, cluster expansion and Monte Carlo simulations

Solid State Sciences ◽

10.1016/j.solidstatesciences.2015.01.012 ◽

2015 ◽

Vol 41 ◽

pp. 19-24 ◽

Cited By ~ 7

Author(s):

Wenzhou Chen ◽

Guanglong Xu ◽

Ignacio Martin-Bragado ◽

Yuwen Cui

Keyword(s):

Monte Carlo ◽

Phase Equilibria ◽

Monte Carlo Simulations ◽

Cluster Expansion ◽

First Principles ◽

First Principles Calculations ◽

System A

Download Full-text

From Phase Equilibria to Transformation Dynamics

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.263.21 ◽

2007 ◽

Vol 263 ◽

pp. 21-30 ◽

Cited By ~ 1

Author(s):

Tetsuo Mohri ◽

Munekazu Ohno ◽

Ying Chen

Keyword(s):

Phase Transformation ◽

Phase Equilibria ◽

First Principles ◽

Materials Science ◽

Present Report ◽

Cluster Variation Method ◽

First Principles Calculation ◽

Phase Field Method ◽

Variation Method ◽

First Principles Calculations

First principles calculations have been applied in various fields in Materials Science. The authors have been attempting to reproduce a binary phase diagram by combining FLAPW electronic structure total energy calculations with Cluster Variation Method of statistical mechanics. Such a first principles calculation for static equilibrium has been quite successful for a series of Febased alloy systems. Recently, main attention is directed towards the extension of the first principles calculation to phase transformation dynamics by incorporating Phase Field Method. A series of preliminary calculations on disorder-L10 ordering in Fe-Pd and –Pt are satisfactory and the evolution process of Anti-Phase Boundaries was reproduced. In the present report, first-principles calculations of phase equilibria and phase transformation are briefly reviewed. Particular focuses are placed on coarse graining operation which authors developed and and time scaling as a remaining problem.

Download Full-text