High-pressure static and dynamic properties of the R3c phase of solid nitrogen

Journal Article · Sun Jun 15 00:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.8615· OSTI ID:5601113

Etters, R D; Chandrasekharan, V; Uzan, E; Kobashi, K

The zero-temperature equilibrium structure and orientations of solid N/sub 2/ are calculated at pressures 20< or =P< or =415 kbar by optimizing the lattice energy of an eight-molecule unit cell with respect to a rhombohedral distortion of the crystal from the cubic Pm3n structure. The resulting equilibrium structures have R3c(C/sub 3v//sup 6/) symmetry, upon which the pressure-volume relation and the libron, vibron, and lattice phonon frequencies at zone center are calculated using lattice dynamics. These quantities are compared with experiment and the symmetry assignments of the calculated and observed modes are given. Also calculated are the second virial coefficients, the ..cap alpha..-N/sub 2/ molar volume and sublimation energy, and the ..cap alpha..- and ..gamma..-N/sub 2/ vibron frequencies, versus pressure.

• Research Organization: Physics Department, Colorado State University, Fort Collins, Colorado 80523
• DOE Contract Number: AC02-84ER45050
• OSTI ID: 5601113
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 33:12
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
NITROGEN
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
SUBLIMATION HEAT
ABSOLUTE ZERO TEMPERATURE
CUBIC LATTICES
ORTHORHOMBIC LATTICES
PRESSURE DEPENDENCE
SOLIDS
VERY HIGH PRESSURE
VIRIAL EQUATION
CRYSTAL LATTICES
ELEMENTS
ENTHALPY
EQUATIONS
NONMETALS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION HEAT
360603* - Materials- Properties