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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Department of Physics, University of California, Berkeley, California 94720 and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
OSTI Identifier:
5602836
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Journal Name:
Phys. Rev. B: Condens. Matter; (United States)
Additional Journal Information:
Journal Volume: 33:12
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; MOLYBDENUM; LATTICE PARAMETERS; TUNGSTEN; BCC LATTICES; ELASTICITY; FCC LATTICES; HCP LATTICES; LCAO METHOD; SELF-CONSISTENT FIELD; STABILITY; CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; HEXAGONAL LATTICES; MECHANICAL PROPERTIES; METALS; TENSILE PROPERTIES; TRANSITION ELEMENTS; 360102* - Metals & Alloys- Structure & Phase Studies

Citation Formats

Chan, C T, Vanderbilt, D, Louie, S G, and Chelikowsky, J R. Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures. United States: N. p., 1986. Web. doi:10.1103/PhysRevB.33.7941.
Chan, C T, Vanderbilt, D, Louie, S G, & Chelikowsky, J R. Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures. United States. doi:10.1103/PhysRevB.33.7941.
Chan, C T, Vanderbilt, D, Louie, S G, and Chelikowsky, J R. Sun . "Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures". United States. doi:10.1103/PhysRevB.33.7941.
@article{osti_5602836,
title = {Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures},
author = {Chan, C T and Vanderbilt, D and Louie, S G and Chelikowsky, J R},
abstractNote = {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.},
doi = {10.1103/PhysRevB.33.7941},
journal = {Phys. Rev. B: Condens. Matter; (United States)},
number = ,
volume = 33:12,
place = {United States},
year = {1986},
month = {6}
}