Abstract
Impregnation of a glass matrix by nanoparticles of CdS or related semiconductors yields new materials with unique optical properties. However, both the structure and composition of the nanoparticle-glass interface as well as the processes of dissolution and crystallization of nanoparticles in a glass matrix remain often unclarified. In this work, the molecular dynamics simulations were employed to study the thermal resistance of wurtzite- or sphalerite-like CdS nanoparticles within amorphous matrices of SiO2 and Na2SiO3 as two extreme models of glass compositions. The distribution of atoms at a CdS||glass interface as well as the evolution of equilibrium composition of a CdS core upon different temperatures have been analyzed in detail. Among all the factors, the silica content in the glass matrix is established as the major factor governing both morphological and lattice stabilities of CdS nanoparticles: a CdS dissolution at elevated temperatures does not evolve within amorphous SiO2 with a dense silica network, yet, gets rapidly promoted within amorphous Na2SiO3.
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