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• W2022028878 abstract "Abstract Using the lattice Green's function approach and linear combination of atomic orbitals (LCAO) electronic theory, we investigate the fracture behavior of brittle materials such as semiconductors and ceramic materials. The cracked-lattice Green's functions are derived by applying the Fourier transform technique and solving the Dyson equation for a three-dimensional simple cubic lattice (cracks with kink pairs) as well as for the diamond cubic lattice. The total energy calculation scheme based on the LCAO electronic theory is used to obtain the nonlinear bond-breaking forces, taking into account the effects of impurity doping and/or environment effects of the external molecules. The calculated crack properties and the related fracture behavior of the brittle materials are discussed in detail." @default.
• W2022028878 created "2016-06-24" @default.
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• W2022028878 date "1991-10-01" @default.
• W2022028878 modified "2023-09-27" @default.
• W2022028878 title "Theoretical study of the fracture of brittle materials: atomistic calculations" @default.
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• W2022028878 doi "https://doi.org/10.1016/0921-5093(91)90283-s" @default.
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