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• W2050739188 abstract "Abstract Ab initio density functional theory (DFT) and density function perturbation theory (DFPT) have been used to investigate the thermal properties of the Al–Mg–Sc, Al–Mg–Zr and Al–Mg–Sc–Zr alloys over a wide range of temperature and pressure. Phonon dispersions are obtained at equilibrium and strained configurations by DFPT. Using the quasiharmonic approximation (QHA) for the free energy, several physical quantities of interest such as thermal Gruneisen parameter, heat capacity at constant pressure and at constant volume, thermal expansion coefficient, entropy, adiabatic bulk modulus and isothermal bulk modulus as a function of temperature and pressure are calculated and discussed. The present results show that the thermal expansion coefficient of the Al–Mg–Sc–Zr is far lower than that of Al–Mg–Sc and Al–Mg–Zr, and the variation features in the adiabatic bulk modulus and isothermal bulk modulus for the Al–Mg–Sc–Zr are also very different from that of Al–Mg–Sc and Al–Mg–Zr." @default.
• W2050739188 created "2016-06-24" @default.
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• W2050739188 date "2010-05-01" @default.
• W2050739188 modified "2023-09-27" @default.
• W2050739188 title "The thermal properties of Al–Mg–TM (TM=Sc, Zr): Ab initio study" @default.
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• W2050739188 doi "https://doi.org/10.1016/j.solidstatesciences.2010.02.006" @default.
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