Surface strain of tungsten (001)

Journal Article · Tue Jan 15 04:00:00 EST 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.2398· OSTI ID:6110274

Chen, J; Krakauer, H ^[1]; Singh, D J ^[2]

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1. Department of Physics, College of William and Mary, Williamsburg, Virginia 23185 (US)
2. Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C. (USA)

We report the results of {ital ab} {ital initio} local-density-functional total-energy calculations of W(001) slabs of varying thickness as a function of the in-plane or surface lattice parameter. The results are used to isolate the surface strain energy of the ideal surface. We find that the ideal W(001) surface is softer than the bulk and has a small tensile strain of about 1% with a strain energy of less than 1 mRy/(surface atom). A comparison of the strain energy with the energy associated with the reconstruction leads to the conclusions that the interaction between the ideal surface atoms is {ital weak} {ital attractive} and the instability of the ideal W(001) surface is {ital not} the result of a large surface strain.

• OSTI ID: 6110274
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:3; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360103* -- Metals & Alloys-- Mechanical Properties
CRYSTAL-PHASE TRANSFORMATIONS
ELEMENTS
ENERGY
EPITAXY
FREE ENERGY
LATTICE PARAMETERS
METALS
MORPHOLOGICAL CHANGES
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
STRAINS
SURFACE ENERGY
SURFACE PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
TUNGSTEN