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- W2151079512 abstract "Abstract : A completely ab-initio investigation of grain boundaries in solids has been performed for the first time. The electronic and structural properties of two short-period twist boundaries in Ge have been explored and found to be extremely complex. Boundary bonds are found to be distorted and weak, three-fold and five-fold coordinated defects appear to exist, and topological disorder in the form of odd and even numbers of rings of bonds is found to prevail. Complete total energy surfaces as a function of displacement of one grain over the other have also been mapped out. The results predict that there is a large degeneracy in the number of local energy minima, that tunneling-like modes should exist in these boundaries, that the formation energies of the boundaries lie in the range between 4 and 7 eV per unit cell, that the boundary volumes involve expansions in the range of 0.1 to 0.3 A/unit area, that trends toward dimerization exist parallel to the boundary planes, that electronic states will exist deep in the fundamental gaps of these systems." @default.
- W2151079512 created "2016-06-24" @default.
- W2151079512 creator A5016105746 @default.
- W2151079512 date "1987-12-22" @default.
- W2151079512 modified "2023-09-27" @default.
- W2151079512 title "Interface Formation and Precursory Dynamics." @default.
- W2151079512 doi "https://doi.org/10.21236/ada190741" @default.
- W2151079512 hasPublicationYear "1987" @default.
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