Actions for Vibrational frequencies and structural properties of transition metals via total-energy calculations

Email RIS file
Bookmark
Report an Issue

Vibrational frequencies and structural properties of transition metals via total-energy calculations

Author
Fu, C. L.
Published
United States : [publisher not identified], 1983
Springfield, Va.: National Technical Information Service, [approximately 1983]
Physical Description
microfiche : negative ; 11 x 15 cm

Availability

Browse Nearby on Shelf
I Want It
I Want It

Finding items...

Summary
We have used a self-consistent pseudopotential method within local-density-functional theory to calculate the equilibrium ground state properties of transition metals Mo, Nb, Zr. Equilibrium lattice constants, cohesive energies, and bulk moduli are in excellent agreement with experiment. First principles frozen phonon calculations are then performed for the longitudinal (2/3,2/3,2/3) phonon in Mo, Nb, and bcc Zr as well as the H-point phonon in Mo and Nb. The validity of the adiabatic approximation is investigated for the Mo H-point phonon. The microscopic interactions responsible for the vast frequency differences of the longitudinal (2/3,2/3,2/3) phonon in Mo, Nb, and Zr are analyzed making use of the Hellmann-Feynman theorem.
Report Numbers
DE85005625; IS-T-1064
Other Subject(s)
Collection
NTIS collection.
Note
DOE contract number: W-7405-ENG-82
OSTI Identifier 6244493
Research organization: Ames Lab., IA (USA).
View MARC record | catkey: 47350321