Materials analysis applying thermodynamic (MAAT) software: A friendly and free tool to analyze the formation of solid solutions, amorphous phases and intermetallic compounds

Abstract

Abstract Experimental thermodynamic measurements in multicomponent systems exhibit high complexity. Theoretical calculations by extrapolation of constitutive binary systems are an excellent tool to estimate the thermodynamic properties in ternary or quaternary systems. In this context, the Miedema and Bakker semi-empirical models are good to estimate the enthalpy of mixing or formation. This work presents a new software, MAAT (Materials Analysis Applying Thermodynamics), designed to calculate selected thermodynamic properties of binary and ternary systems. The MAAT is a free software that can be download from www.rpm.usm.cl . The MAAT software is a platform, written in MATLAB, which runs in 32/64 bits Windows systems. The main characteristics of the software are: i) calculation and plotting Gibbs free energy of mixing curves of random solid solutions, amorphous and intermetallic compounds, ii) calculation and plotting the activity of components in solid solutions, and iii) analysis of the effect of additional terms over the Gibbs free energy of mixing of random solid solutions, such as centrifugal field, grain size and dislocations. In this work, the thermodynamic calculations performed with MAAT are compared with experimental data in four cases: formation of solid solution (Cu-Mo-Cr system), formation of amorphous phase (Ti-Ta-Sn system), formation of intermetallic compound (Cu-Nb-Co system) and effect of centrifugal field on formation of solid solution (Cu-Cr system). For all systems analyzed, the calculations made using MAAT gave results that are comparable with experimental data. Program summary Program title: MAAT CPC Library link to program files: https://doi.org/10.17632/56wydw5wf5.1 Developer’s repository link: www.rpm.usm.cl Licensing provisions: Creative Commons Zero (CC0) Programming language: MATLAB Nature of problem: Although there is a variety of codes and graphic interfaces to compute the Gibbs free energy of binary and ternary systems, most of them have strong restrictions, such as the knowledge of specific programming languages, complex routines of computation, closed source codes, or are paid softwares/databases. Solution method: MAAT is an user-friendly free software written in MATLAB that computes the Gibbs free energy of binary and ternary systems, applied to solid solutions, amorphous structures and intermetallic compounds, based on Miedema’s model for the calculation of the enthalpy of formation. The software integrates by default the required data of 58 elements to compute the thermodynamical terms. Additional comments including restrictions and unusual features: MAAT allows users to compute the effect of additional energy sources – grain size effect, dislocation effect and centrifugal field effect – in order to study how these affect the Gibbs free energy of a solid solution. All the parameters of the database have been calculated at 298 K and the input temperature is exclusively considered for the calculation of the entropic term. It is recommended to do calculations at or near this temperature.