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.

中文翻译：

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应用热力学 (MAAT) 软件进行材料分析：一种友好且免费的工具，用于分析固溶体、非晶相和金属间化合物的形成

摘要 多组分系统中的实验热力学测量表现出很高的复杂性。通过外推本构二元系统的理论计​​算是估计三元或四元系统热力学性质的极好工具。在这种情况下，Miedema 和 Bakker 半经验模型可以很好地估计混合或形成的焓。这项工作提出了一种新软件 MAAT（应用热力学的材料分析），旨在计算二元和三元系统的选定热力学特性。MAAT 是一个免费软件，可以从 www.rpm.usm.cl 下载。MAAT 软件是一个平台，用 MATLAB 编写，运行在 32/64 位 Windows 系统上。该软件的主要特点是：i) 计算和绘制随机固溶体、无定形和金属间化合物混合曲线的吉布斯自由能，ii) 计算和绘制固溶体中组分的活性，以及​​ iii) 分析附加项对吉布斯自由能的影响随机固溶体的混合，如离心场、晶粒尺寸和位错。在这项工作中，用 MAAT 进行的热力学计算与四种情况下的实验数据进行了比较：固溶体的形成（Cu-Mo-Cr 系统）、非晶相的形成（Ti-Ta-Sn 系统）、金属间化合物的形成（ Cu-Nb-Co 体系）和离心场对固溶体形成的影响（Cu-Cr 体系）。对于所有分析的系统，使用 MAAT 进行的计算给出的结果与实验数据相当。程序摘要 程序名称：MAAT CPC 库程序文件链接：https://doi.org/10.17632/56wydw5wf5.1 开发者存储库链接：www.rpm.usm.cl 许可条款：知识共享零 (CC0) 编程语言：MATLAB问题性质：虽然计算二元和三元系统的吉布斯自由能有多种代码和图形界面，但大多数都有很强的限制，如特定编程语言的知识、复杂的计算例程、封闭的源代码，或者是付费软件/数据库。求解方法：MAAT 是一款用户友好的免费软件，用 MATLAB 编写，可计算二元和三元系统的吉布斯自由能，适用于固溶体、非晶结构和金属间化合物，基于 Miedema 的生成焓计算模型。该软件默认集成了 58 个元素所需的数据来计算热力学项。其他评论，包括限制和不寻常的特征：MAAT 允许用户计算额外能源的影响——晶粒尺寸效应、位错效应和离心场效应——以研究这些如何影响固溶体的吉布斯自由能。数据库的所有参数均在 298 K 下计算，输入温度专门用于计算熵项。建议在此温度或接近此温度下进行计算。MAAT 允许用户计算额外能源的影响——晶粒尺寸效应、位错效应和离心场效应——以研究这些如何影响固溶体的吉布斯自由能。数据库的所有参数均在 298 K 下计算，输入温度专门用于计算熵项。建议在此温度或接近此温度下进行计算。MAAT 允许用户计算额外能源的影响——晶粒尺寸效应、位错效应和离心场效应——以研究这些如何影响固溶体的吉布斯自由能。数据库的所有参数均在 298 K 下计算，输入温度专门用于计算熵项。建议在此温度或接近此温度下进行计算。