Structural relationship in high pressure elemental solids

Structural studies and polymorphism in amorphous solids and liquids at high pressure.

When amorphous materials are compressed their structures are expected to change in response to densification. In some cases, the changes in amorphous structure can be discontinuous and they can even have the character of first-order phase transitions. This is a phenomenon referred to as polyamorphism. Most evidence for polyamorphic transitions between low and high density liquids or analogous t...

Pressure-induced Structural and Electronic Effects in Solids

A series of detailed experimental and computational studies on aspects of pressure-induced structural phase transitions in solids is described. The emphasis is on the nature of such transitions in tetrahedral semiconductors. It is found that the materials investigated exhibit previously unreported and very complex behaviour which is related to the structural transition. New high-pressure diffra...

Atomistic simulations of pressure-induced structural transformations in solids

Constant-pressure MD simulations complement constant-volume MD simulations and naturally allow the study of systems where external pressure is a driving force for a structural transformation. These transformations take place in crystalline as well as amorphous systems. Besides studies of bulk systems there is also growing interest in simulations of finite systems, such as clusters and nanocryst...

HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES

The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...

Structural transitions in solids.