Calculation of thermodynamic properties of the Ni-Al alloys in normal conditions and under pressure

В. М. Кузнецов, Kira V. Tsay, T. É. Turkebaev

1998

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DOI 10.1088/0953-8984/10/40/004
Data confidence 70 medium
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Abstract

We present an electron density model functional method (EDMF) based on the embedded atom theory and a pseudopotential approach to study thermodynamic properties and stability of binary metallic alloys. Test calculations of the pure Ni, Al and their alloys demonstrate the efficiency and accuracy of the method. The ground-state properties of ordered compounds and a disordered FCC phase in the Ni-Al system were obtained in normal conditions ( P = 0) and under pressure. The results obtained at P = 0 are in quite good agreement with experimental data. Calculation under pressure predicts a change of compound stability with increasing pressure.