Density functional study of the mechanical and phonon properties of Al12X (X = Mo,Tc, Ru,W, Re,and Os) compounds |
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| Affiliation: | 1. Department of Materials Science and Engineering, Iowa State University, USA;2. Division of Materials Science and Engineering, Ames Laboratory, DOE, USA |
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| Abstract: | By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young's modulus, Possion's ratio, Debye temperature, hardness, and anisotropy value of polycrystalline aggregates are derived and relevant mechanical properties are compared with the available theoretical ones. Furthermore, the phonon dispersion curves, mode Grüneisen parameters, and thermo-dynamical properties such as free energy, entropy and heat capacity are computed and the obtained results are discussed in detail. |
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| Keywords: | A Aluminides miscellaneous E Ab-initio calculations E Mechanical properties theory E Physical properties miscellaneous |
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