Structural, elastic and electronic properties of β′ phase precipitate in Mg–Gd alloy system investigated via first-principles calculation
作者： Ping Chen , Dong-Lin Li , Jian-Xiong Yi , Li Wen , Bi-Yu Tang
DOI: 10.1016/J.SOLIDSTATESCIENCES.2009.08.011
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摘要: Abstract The β′ phase precipitate in Mg–Gd alloy system has been investigated by means of first-principles calculation within the generalized gradient approximation. lattice parameters are determined theoretically structural optimization full relaxation, and Mg7Gd is found to be energetically more stable compared with Mg15Gd from calculated formation energy. nine independent elastic constants calculated, indicating proposed structure literature mechanically unstable. Then polycrystalline bulk modulus B, Young's E, shear G, Poisson ratio ν gained Voigt–Reuss–Hill (VRH) ductility plasticity, especially anisotropy discussed details. Based on electronic density states charge distribution, covalent bonding metallic exhibited compound. Last, Debye temperature also for investigation future.
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