Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures

Journal Article · Sun Jun 15 04:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.7941· OSTI ID:5602836

Chan, C T; Vanderbilt, D; Louie, S G; Chelikowsky, J R

The structural properties of Mo and W in the bcc, fcc, and hcp structures are calculated using a fully-self-consistent pseudopotential linear combination of atomic orbitals method. Equilibrium lattice constants, cohesive energies, bulk moduli, differences in structural energies, and Mulliken-population analyses are obtained. For both elements, the bcc structure is found to be the most stable while the fcc and hcp structures have very similar cohesive energies. We find that the difference in the sum of eigenvalues gives the correct sign but not the magnitude for the difference in total energy between the bcc and fcc structures.

• Research Organization: Department of Physics, University of California, Berkeley, California 94720 and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5602836
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:12; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELASTICITY
ELEMENTS
FCC LATTICES
HCP LATTICES
HEXAGONAL LATTICES
LATTICE PARAMETERS
LCAO METHOD
MECHANICAL PROPERTIES
METALS
MOLYBDENUM
SELF-CONSISTENT FIELD
STABILITY
TENSILE PROPERTIES
TRANSITION ELEMENTS
TUNGSTEN