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The glasses were tested in the form of glass grains as well as bulk slabs.
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For bulk and slab block fractures properties, the following expressions should be considered, assuming a quasi-impermeable or aphanitic matrix.
The analogy between bulk and slab structures after phase transition is further enforced by the fact the unit cells extracted from our simulations share the monoclinic space group P21/ a and have similar lattice parameters, with a herringbone disposition of molecules.
The main difference between the bulk and the slabs is the time required for the transition to occur.
Vibrational frequencies were calculated for the energy-minimized bulk and surface slab models, using a finite difference method (i.e., each atom is displaced individually around its equilibrium position by approximately 0.1 Å) and numerical solution of the Hessian matrix.
At distance scales smaller than L/2, r −1, behavior seems to dominate again for the electrostatic potential, in agreement with expectations that for distances which are small compared to the lateral extension of a dielectric slab, bulk behavior should be restored.
Below, we shall show that the primitive cells extracted from the bulk and the slab share the same space group.
In addition, density functional theory is used to simulate α-alumina vibrational spectra for both bulk structure and thin slabs.
Both a 40-atom supercell and a 15-atom conventional cell are used for the bulk investigation30 and a slab of five quintuple layers (QLs) with the vacuum layer of 20 Å to avoid interactions between adjacent slabs for the (111) surface27.
We support our findings with the density functional theory calculations of the SDOS and the dependence of the Fermi level position on the doping concentration in the bulk of a GaN slab.
It is concluded that this type of analysis is required for meaningful interpretation of experimental results regarding rod eutectic growth, even in the apparent thick-slab or "bulk" regime.
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