Theoretical calculations of phase transitions in the megabar regime

Journal Article · Mon Feb 01 04:00:00 UTC 1988 · Scr. Metall.; (United States)

DOI:https://doi.org/10.1016/S0036-9748(88)80320-X· OSTI ID:7247374

Cohen, M L

There is a delicate balance between the various components of the Coulomb energy which hold crystalline solids together. These components depend sensitively on the structural arrangements of the atoms and their separations. High pressure experiments provide a useful probe of the interactions since volumes and, in turn, lattice constants are varied in a manner which can be simulated theoretically. Hence, various properties and phase transitions can be examined as a function of pressure. Some of the most dramatic of these include structural, insulator-metal, and superconducting transitions. Theoretical approaches such as the pseudopotential method are capable of explaining and predicting pressure-dependent properties using only information about the constituent atoms composing the solid. In particular, for the calculations described here, only the atomic numbers and masses are used to test the energies and properties of candidate crystal structures.

• Research Organization: Dept. of Physics, Univ. of California, and Materials and Chemical Sciences Div., Lawrence Berkeley Lab., Berkeley, CA (US)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 7247374
• Journal Information: Scr. Metall.; (United States), Journal Name: Scr. Metall.; (United States) Vol. 22:2; ISSN SCRMB
• Country of Publication: United States
• Language: English

Related Subjects

656000* -- Condensed Matter Physics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPRESSION
COULOMB FIELD
CRYSTAL-PHASE TRANSFORMATIONS
CRYSTALS
ELECTRIC CONDUCTIVITY
ELECTRIC FIELDS
ELECTRICAL EQUIPMENT
ELECTRICAL INSULATORS
ELECTRICAL PROPERTIES
EQUIPMENT
LATTICE PARAMETERS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
SIMULATION
SUPERCONDUCTIVITY
VERY HIGH PRESSURE