INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Influence of the exchange-correlation functional on the energy of formation and magnetic behaviour in binary intermetallic compounds FeM3 (M=Ti, Zr, Hf)
A.V. GIL REBAZA; VICTORIA I. FERNANDEZ; L.T.F. ELENO; CLAUDIO G. SCHÖN; HELENA M. PETRILLI; L. ERRICO
Conferencia; Discussion Meeting on Thermodynamics of Alloys (TOFA 2016); 2016
The University of São Paulo School of Engineering
The CALPHAD (CALculation of PHAse Diagrams) method is a fast and efficient way to describe equilibrium phase diagrams of materials systems such as alloys, molten salt mixtures and steelmaking slags. In order to take full advantage of the method, values must be assigned to parameters related to formation energies of compounds, which may be difficult to measure experimentally in some cases. On the other hand, ab-initio calculations based on the Density Functional Theory (DFT) provide reliable and accurate results for such quantities and can be used as a tool for CALPHAD assessments.In the present work, we discuss the dependence of the formation energy and the magnetic ground-state with the exchange-correlation (XC) functional for the binary intermetallic compounds FeTi3, FeZr3 and FeHf3 with D03 crystal structure. Different XC schemes, based on the Generalized Gradient Approximation (GGA) were used: PBE, PBEsol and WC. All calculations have been performed using the Full Potential-Linearized Augmented Plane Wave Method (FP-LAPW) implemented in the Wien2k code.