What is Boron carbide? Compression plays an indispensable role in the failure behavior under hypervelocity impact. However, shear deformation is the main mechanism for failure inB4C. To consider compression effects in shear deformations while relating them to real physical processes, we calculated the biaxial shear deformation that mimicked the indentation conditions for a Vickers indenter and applied this to the laminated structure along the most plausible slip system (001)/[100].
B4C layer alternating To obtain what we consider to be the best interfacial structure of the (B4C)–(B6O) composite, we constructed a laminated structure with each B4C layer alternating with a B6O layer along the [100] direction, as shown in Figure 1. In this laminated structure, both icosahedral clusters (B12)2– and (B11Cp)1– obtain electrons from chain atoms to provide 26 skeletal electrons, satisfying Wade’s rule. In addition, both the (O)(O)2+ chain and the (C–B–C)1+ chain connect to three (B12)2– and to three (B11Cp)1–. After structure optimization, the QM finds that the linear (C–B–C)1+ chains bend to an angle of 173.5° concerning the (B12)2– icosahedra due to interactions of the C–B–C chains with the adjacent icosahedra. The predicted lattice parameters for the laminated structure are a = 10.37 Å, b = 5.18 Å, c = 5.11 Å, α = 64.47°, β = 64.59°, and γ = 64.12°, leading to a density of 2.56 g/cm3, which can be compared to densities of 2.52 and 2.65 g/cm3 for B4C and B6O, respectively.
Computational Details of B4C All QM simulations were performed using the Vienna Ab Initio Simulation Package (VASP) periodic code with plane wave basis sets. We used an energy cutoff of 600 eV in all simulations to provide excellent convergence on energy, force, stress, and geometries. We used the projector-augmented wave pseudopotentials for the Perdew–Burke–Ernzerhof (PBE) exchange-correlation density functional. The energy error for convergence of the self-consistent electronic field (SCF) and forces for geometry optimization was set equal to 10–6 eV and 10–3 eV/Å, respectively. We used the Monkhorst–Pack grid (4 × 8 × 8) in the k-space for geometry optimization and (2 × 2 × 2) for shear deformations. We imposed the strain for a particular shear plane to examine the shear deformation while allowing full structure relaxation for the other five strain components. After relaxing the other five strain components in shear deformations, the residual stresses were less than 0.5 GPa. This article uses the three-number index rhombohedral representation to denote the slip directions and planes. To gain a deeper into the nature of covalent bonding and lone pair formation, we analyzed the electronic structures using the electron localization function (ELF). The ELF values range from 0 to 1, with values close to 1 corresponding to the highly localized electrons typical for two-center–two-electron bonds or nonbonding electron lone pairs in molecules.
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