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Traditional strengthening ways, such as strain, precipitation, and solid-solution, come into effect by pinning the motion of dislocation. Here, through first-principles calculations we report on an extra-electron induced covalent strengthening mechanism, which alters chemical bonding upon the introduction of extra-valence electrons in the matrix of parent(More)
By means of first-principles and ab initio tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal. Its topological feature can be confirmed by the presence of band inversion, the derived effective Z2 invariant and the non-trivial surface states with the presence of Dirac cones. Interestingly, our(More)
By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo. Our results reveal that the previously synthesized I4/mmm structure of U2Mo is a metastable phase and unstable, neither thermodynamically nor(More)
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