New observations on the physiology of menstruation.

Flowers CE, Wilborn Wh
In: ISSN:2469-9950 1098-0121 · 1978 · vol. 51(1) , pp. 16–24 · W2293316985
OA: closed CC0 ⤵ 8 in-corpus citations Metadata only
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A scheme for deriving modified embedded-atom-method potentials from density functional theory calculations was developed and applied to platinum-group metals, accurately predicting surface reconstructions and self-diffusion barriers.

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Abstract

A scheme to obtain modified embedded-atom-method (MEAM) potentials from density functional theory calculations for fcc metals has been developed. This scheme is applied to the platinum-group metals Rh, Pd, Ir, and Pt. Bulk and surface properties, including surface reconstructions and self-diffusion barriers, are calculated with these MEAM potentials and are compared with available experimental data. The potentials are able to predict the (100)-(1×5) hexagonal and (110)-(1×2) missing row surface reconstructions of Ir and Pt as well as their absence on Rh and Pd. Also, the physical interpretation of the MEAM and related models is addressed, linking it to the bond-order conservation principle. With the help of the latter, it is shown that the MEAM has a solid theoretical base and is able to give straightforward relations between such properties as the vacancy formation energy and the occurrence of the (1×5) surface reconstruction on the (100) surface.

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