The thermal properties of Al–Mg–TM (TM = Sc,Zr): Ab initio study |
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Authors: | Bi-Yu Tang Dong-Lin Li Ping Chen Jian-Xiong Yi Li Wen Li-Ming Peng Wen-Jiang Ding |
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Institution: | 1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;2. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Department of Physics, Xiangtan University, Hunan Province 411105, China;3. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, China |
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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 Grüneisen 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. |
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