In this paper we report the Gibbs energy functions for all stable phases in the Fe-Mo system obtained using Calphad method. Newly measured enthalpy increment data, tie-line data and liquidus data for selected compositions are used as input for the Gibbs energy modeling, along with carefully selected thermochemical and phase diagram data from literature. Further, ab initio generated energy of formation at 0 K for the intermetallic phases and end-members of the sublattice model for the μ phase and the σ phase are also used in the optimization of model parameters of the Gibbs energy functions. Calculated phase diagram and the thermochemical properties show good agreement with the experimental data. © 2014 Elsevier B.V. All rights reserved.

K. C. Hari Kumar

Department of Metallurgical and Materials Engineering

V B Rajkumar

Gibbs free energy

Models

Phase diagrams

Thermodynamics

Ab initio

Ab initio Calculations

CALCULATED PHASE DIAGRAMS

CALPHAD

FE-MO

GIBBS ENERGY FUNCTIONS

Intermetallic phasis

THERMOCHEMICAL PROPERTIES

Calculations

IIT Madras is a public technical and research university located in Chennai, Tamil Nadu. Founded in 1959, it is recognised as an Institute of National Importance.

IIT Madras has been ranked as the top engineering institute in India for four years in a row by the National Institutional Ranking Framework of the MHRD

It currently offers undergraduate, postgraduate and research degrees across 16 disciplines in Engineering, Sciences, Humanities and Management. About 596 faculty belonging to science and engineering departments and centres of the Institute are engaged in teaching, research and industrial consultancy.

IIT Madras

Journal of Alloys and Compounds

The solidus and the liquidus of U-Zr system were determined using the “spot-technique” over the entire composition range. The experimental facility was fabricated in-house and installed in a glove box for investigating solid to liquid phase transitions in radioactive alloys. This equipment is capable of operating in the temperature range 1273–2273 K. U-Zr alloys of desired composition were prepared by arc melting the constituent elements in required proportion. These alloys were heated by radiofrequency (RF) induction under vacuum and the change in their optical reflectivity was monitored. Chemical analyses of U-Zr alloys indicate that the uncertainty in the composition is ±1.3 at.% Zr (max.). The accuracy of the temperature measurement was ascertained by measuring the melting points of high purity Au, Cu, Ni and Zr. The measured values of the melting points were accurate within ±3 K. This is the first time that the solidus and the liquidus of U-Zr system were determined by using a single experimental technique over the entire composition range. © 2016 Elsevier B.V.

Measurement of the solidus and liquidus in the U-Zr system by the spot-technique

In this work we report the Gibbs energy model parameters of equilibrium phases of Fe-Ta system obtained by the Calphad approach. In order to assist the Gibbs energy modeling new constitutional and enthalpy increment data were obtained by experiments. Further, the energy of formation of intermediate phases and the energy of mixing of bcc solid solution were calculated by ab initio method. These results were combined with selected experimental data from the literature in order to optimize the model parameters of the Gibbs energy functions. Calculated phase diagram and the thermochemical properties are in good agreement with the experimental results. © 2014 Elsevier Ltd. All rights reserved.

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Gibbs energy modeling of Fe-Ta system by Calphad method assisted by experiments and ab initio calculations

physica status solidi (b)

Intrinsic uncertainty onab initiophase diagram and compound formation energy calculations: BCC Mo-Fe as a test case

Calphad

Thermodynamic modeling of the Fe–Ti–V system

Journal of Nuclear Materials

Measurement and modelling of high temperature thermodynamic properties of URh3 alloy

Physical Review B

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

An improved thermodynamic modeling of the Fe–Cr system down to zero kelvin coupled with key experiments

Thermodynamic modeling of the Fe-Mo system coupled with experiments and ab initio calculations

Journal	Data powered by TypesetJournal of Alloys and Compounds
Publisher	Data powered by TypesetElsevier Ltd
ISSN	09258388
Open Access	No