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- W2227788045 abstract "First-principles calculations are performed in this work to study the effects of M (M=Mg, Sr, Ba, La) substitution in CaB6. Both electronic structure and mechanical properties are examined. The current results indicate that the substitution of Ca by M atoms causes the lattice constants to scale linearly with the variation of x. The shear moduli of MxCa1−xB6 are found to be related to the valence d-electron Mulliken charges in the lattice. The hardnesses of M (M=Mg, Ca, Sr, Ba, La)B6 and their solid solution are calculated by analyzing the overlap populations of the B–B bonds in the solid solution system." @default.
- W2227788045 created "2016-06-24" @default.
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- W2227788045 date "2016-05-01" @default.
- W2227788045 modified "2023-10-02" @default.
- W2227788045 title "Crystal structures and mechanical properties of M (Mg, Sr, Ba, La) x Ca 1−x B 6 solid solution: A first principles study" @default.
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- W2227788045 doi "https://doi.org/10.1016/j.ceramint.2016.01.002" @default.
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