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Semi-empirical calculation of solid surface tensions in body-centred cubic transition metals

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http://www.tandfonline.com/doi/abs/10.1080/01418618608242900
Original languageEnglish
Pages (from-to)301-315
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume54
Issue number2
DOIs
StatePublished - 1986

Abstract

We present calculations of surface tension (surface stress γ)for the body-centred cubic (b.c.c.) metals V, Nb, Ta, Mo and W made using simple empirical N-body potentials obtained by Finnis and Sinclair (1984). Results for several crystal faces are evaluated and compared with the corresponding surface energies σ. Although there is a broad correlation between the calculated tensions and energies for different metals, and the two quantities are of a similar order of magnitude, they differ from one another by a factor of up to 2. Variant potentials for molybdenum were constructed to test the sensitivity of the results; negative surface tensions were found in some cases and shown to be a symptom of metastability of the b.c.c. structure.

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