Microscopic theory of bulk and surface atomic properties of solids and nanoparticles

The correlative unsymmetrized self-consistent field method (CUSF) has been developed for the study of bulk and surface atomic properties of anharmonic crystals. It is based on the nonlinear integral equations for the one-particle density matrices and self-consistent potentials of atoms. Procedures for a solution of these equations have been devised. They govern bulk and surface properties of crystals and nanoparticles. The relationship between number of atoms at the interfaces and their total number in the nanoparticle defines some size effects in nanophases. Particular attention has been given to size dependences of the lattice parameter and thermal expansion of a nanoparticle, which arise from both the surfaces tension and lattice relaxation of top layers. © 1995 Acta Metallurgica Inc. All rights reserved.