Статья

First-principle-based structural and thermodynamic parameters of Ni–Al intermetallic compounds under different pressures and temperatures

Shabir AliFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, ChinaTaihong HuangFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, ChinaPeng SongFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, ChinaSyed Hatim ShahFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, ChinaRawaid AliFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, ChinaMuhammad Shoaib ArifFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, ChinaJiansheng LuFaculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093 Kunming, China

2021en

ABI

Аннотация

The structural and temperature reliance manner of the thermodynamic parameters of Ni–Al intermetallic compounds with different pressures is comprehensively studied by executing first-principles calculation using the density functional theory (DFT). The calculated optimized volume and bulk modulus are in good agreement with the experimental and theoretical results at zero pressure. Quasi-harmonic Debye model is adopted to find out the bulk modulus, volumetric thermal expansion coefficient, Debye temperature, Gibbs free energy and enthalpy of Ni–Al intermetallic compounds in different pressure ranges from 0 MPa to 600 MPa and temperature ranges from 0 K to 1200 K. Additionally, special attention is paid to calculate the mutual relationships between the thermodynamic parameters with different pressures and temperatures.

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Идентификаторы

DOI: 10.1142/s0217984921501244

Цитирования и источники

Цитирований: 2Использованных источников: 0

Показатели — AkademScholar