Multilayer relaxation at surfaces of body-centered-cubic transition metals

Journal Article · Fri Jul 15 04:00:00 EDT 1988 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.38.1728· OSTI ID:6953147

Luo, J S; Legrand, B

We present a calculation of the multilayer relaxation for six low-index surfaces of Nb, Ta, Mo, and W, based on the ''quenched molecular-dynamics'' approach, in which we minimize the total energy in a tight-binding framework. The six surfaces considered here are the (110), (100), and (111) faces, which present only perpendicular relaxations and the (211), (310), and (210) faces for which both parallel and perpendicular components are present. The profile of perpendicular relaxations is found to be face dependent but, contrary to that of parallel relaxations, roughly metal independent. These results are in good agreement with existing experiments.

• Research Organization: Section de Recherches de Metallurgie Physique, Centre d'Etudes Nucleaires de Saclay, 91191 Gif-sur-Yvette Cedex, France
• OSTI ID: 6953147
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 38:3; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
ENERGY
FREE ENERGY
METALS
MOLYBDENUM
NIOBIUM
PHYSICAL PROPERTIES
RELAXATION
SURFACE ENERGY
SURFACE PROPERTIES
TANTALUM
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
TUNGSTEN