10.17632/56WYDW5WF5.1
Aguilar, C.
C.
Aguilar
Materials analysis applying thermodynamic (MAAT) software: A friendly and free tool to analyze the formation of solid solutions, amorphous phases and intermetallic compounds
Mendeley
2020
Dataset
Thermodynamics
Amorphous Material
Crystalline Material
Computational Physics
Martin, P.
P.
Martin
Pio, E.
E.
Pio
Salvo, C.
C.
Salvo
Neves, G.O.
G.O.
Neves
2020-10-16
10.1016/j.cpc.2020.107573
10.17632/56wydw5wf5
Creative Commons Zero v1.0 Universal
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.