Using an all-electron, full potential first-principles method, we have investigated the topology of charge density and elastic anisotropy of Ti 3 SiC 2 polymorphs comparatively. By analyzing the charge density topology, it was found that the Ti-Si bonds are weaker in ␤ than in ␣, resulting in a destabilizing effect and lower Young's modulus in directions between a and c axes for ␤. On the other hand, the Si-C bonds (absent in ␣) are formed in ␤ in the c direction. The formation of the Si-C bonds not only mitigates the destabilizing effect of the weaker Ti-Si bonds, but also results in larger Young's modulus in the c direction. In contrast to the high elastic anisotrophy, the elastic anisotropy of Ti 3 SiC 2 is very low.

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2008) Effect of local chemistry, structure and length scale of heterogeneities on the mechanical properties of a Ti 45 Cu 40 Ni 7.5 Zr 5 Sn 2.5 bulk metallic glass, Philosophical Magazine Letters, 88:1, 75-81 To link to this article: http://dx.