Institute of Solid State Chemistry and Mechanochemistry

Features of the Synthesis and Electronic Structure of LiIr

Abstract The partial density of states for LiIr with and without spin–orbit coupling was calculated using the DFT method. It was found that the iridium d-orbitals make the main contribution to the density of states. LiIr intermetallic compound has metal-like properties, and elect...

Molecular Dynamics Simulation of the Structural State of a Solid under Mechanical Activation

Structural changes under intense shear deformation were studied by molecular dynamics in two- and three-dimensional models of solids with Lennard-Jones and ionic interaction potentials. The structural states of the three-dimensional models were analyzed by means of the Voronoi-De...