FactSage thermochemical software and databases, 2010–2016

Abstract

a b s t r a c tThe FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows s one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams.

Internal Oxidation of Fe–Mn–Cr Steels, Simulations and Experiments

“…The change in Mn activity coefficient in austenite due to Cr addition is negligible according to thermodynamic computation [12]. Moreover, the effect of thermodynamic solute interaction between Mn and O on internal oxidation behaviour of FeMn alloys is negligible [9].…”

“…Thus, the Fe-Mn-Cr steels can be considered as ideal solutions. Hence, the solubility product of MnO and MnCr 2 O 4 as well as the diffusion coefficients of Mn, O and Cr in iron is considered as functions of [12] and equal 2.4 9 10 -10 and 3.0 9 10 -39 , respectively. During oxidation, the surface of the steels is considered to be in equilibrium with the annealing atmosphere.…”

“…7a. Next, the Fe concentration in (Mn,Fe)O and (Mn,Cr,Fe) 3 O 4 as a function of oxygen partial pressure in a Fe-1.9 at.% Mn-1.6 at.% Cr alloy system at equilibrium is computed with a thermodynamic tool [12]. Then, the estimated amount of excess oxygen consumed by Fe at each depth is obtained, considering that the concentration ratio of MnO to MnCr 2 O 4 is 3:2; see above.…”

Evaporation of S from Liquid Fe–C–S Alloy

“…1) In order to check thermodynamic stability of various S containing gas species, a thermodynamic calculation was carried out using FactSage 21,22) with FactPS database for gas components and a database recently developed by the present authors for liquid alloy.…”

Thermodynamic Reassessment of the Na-Cu and Na-K Binary Systems

“…Software package "FactSage" (version 7.0, "Thermfact/CRCT", Montreal, QC, Canada and "GTT-Technologies", Aachen, Germany) [3][4][5] www.mdpi.com/journal/metals is carried out using the "Phase Diagram" module. The "Compound" module is used to creating the individual substances base.…”