A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability.

Nanometric multilayers composed of immiscible Ag and Ni metals were investigated by means of molecular dynamics simulations. The semi-coherent interface between Ag and Ni was examined at low temperatures by analyzing in-plane strain and defect formation. The relaxation of the interface under annealing conditions was also considered.

Atomistic Simulations of the Crystalline-to-Amorphous Transformation of γ-AlO Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges.

The size-dependent phase stability of γ-AlO was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the γ-AlO crystal, a bulk transformation to α-AlO by an FCC-to-HCP transition of the O sublattice is still kinetically hindered at 900 K. However, local distortions of the FCC O-sublattice by the formation of quasi-octahedral Al local coordination spheres become thermally activated, as driven by the partial covalency of the Al-O bond.

Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory.

The stacking parameters, lattice constants, and bond lengths of solvent-free dilithium squarate (Li(2)C(4)O(4)) crystals were investigated using density functional theory with and without dispersion corrections. The shortcoming of the GGA (PBE) calculation with respect to the dispersive forces appears in the form of an overestimation of the unit cell volume up to 5.8%.