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

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.

在多组分系统中的实验热力学测量呈现出高度复杂性。通过构成本二元系统的外推进行理论计算，是估计三元或四元系统热力学性质的一项卓越工具。在此背景下，Miedema和Bakker半经验模型对于估算混合焓或形成焓尤为适用。本研究提出了一款新型软件MAAT（Materials Analysis Applying Thermodynamics），旨在计算二元和三元系统的选定热力学性质。MAAT是一款免费软件，可从www.rpm.usm.cl下载。MAAT软件是一个基于MATLAB的平台，可在32/64位Windows系统中运行。该软件的主要特性包括：i）计算并绘制随机固溶体、非晶态和金属间化合物的混合自由能曲线；ii）计算并绘制固溶体中组分的活度；iii）分析额外项对随机固溶体混合自由能的影响，如离心场、晶粒尺寸和位错。在本研究中，使用MAAT进行的热力学计算与四个案例的实验数据进行比较：固溶体形成（Cu-Mo-Cr系统）、非晶相形成（Ti-Ta-Sn系统）、金属间化合物形成（Cu-Nb-Co系统）以及离心场对固溶体形成的影响（Cu-Cr系统）。对于所有分析的系统，使用MAAT进行的计算结果与实验数据具有可比性。