Assisted by the first-principles calculations, the molar volumes of γ and γ′ phases in the binary Ni–Al system were modeled within the framework of the CALPHAD method. A CALPHAD database integrating thermodynamic and molar volume descriptions was established. The present Ni–Al binary database was validated to make good predictions of molar volumes/lattice parameters and thermal expansivities for both γ and γ′ phases. The predicted γ/γ′ lattice misfits from low to high temperatures turn out to be reasonable.

中文翻译：

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在CALPHAD方法框架内模拟Ni-Alγ/γ'二元相的摩尔体积

借助第一性原理计算，在CALPHAD方法的框架内对二元Ni-Al体系中γ和γ'相的摩尔体积进行了建模。建立了一个结合了热力学和摩尔体积描述的CALPHAD数据库。现有的Ni-Al二元数据库经过验证，可以很好地预测γ和γ'相的摩尔体积/晶格参数和热膨胀率。预测的从低温到高温的γ/γ'晶格失配是合理的。