Using CALPHAD method, the Al-Zr, Al-Li and Al-Li-Zr systems have been reassessed based on the latest experimental phase relations from literatures and the first-principle calculation of the formation enthalpy for ternary compound T1(AlLi2Zr) in this work. The excess Gibbs energies of solution phases, including liquid, bcc, fcc and hcp, were expressed by the Redlich–Kister polynomial. The stoichiometric compounds, i.e. Al4Zr5, Al3Zr5, AlZr2, AlZr3, Al2Li3, Al4Li9 and T1(AlLi2Zr), were modeled as stoichiometric model and the non-stoichiometric compounds, i.e. Al3Zr, Al2Zr, Al3Zr2, AlZr, Al3Zr4, Al2Zr3, AlLi2 and T2(AlLix+yZr5−x), were described with different sublattice models. Finally, a set of reasonable thermodynamic parameters for Al-Li-Zr ternary system have been obtained, which notes a clear improvement on the self-consistency. The calculated isothermal section at 470 K of Al-Li-Zr system was in reasonable agreement with the experimental one.

中文翻译：

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Al-Li-Zr 三元体系的热力学建模

基于文献中最新的实验相关系和三元化合物T1(AlLi2Zr)形成焓的第一性原理计算，利用CALPHAD方法对Al-Zr、Al-Li和Al-Li-Zr体系进行了重新评估。工作。溶液相的过量吉布斯能量，包括液体、bcc、fcc 和 hcp，由 Redlich-Kister 多项式表示。化学计量的化合物，即 Al4Zr5、Al3Zr5、AlZr2、AlZr3、Al2Li3、Al4Li9 和 T1(AlLi2Zr)，被建模为化学计量模型，非化学计量的化合物，即 Al3Zr、Al2Zr、Al3Zr2、AlZr、Al2rZr 和 T1(AlLi2Zr) (AlLix+yZr5-x)，用不同的亚晶格模型描述。最后，得到了一套合理的Al-Li-Zr三元体系热力学参数，在自洽性上有明显的提高。