We present a theoretical study of the structural stability of ordered configurations of BxC1-x solid solutions with the graphite structure. The calculations were carried out self-consistently using norm-conserving pseudopotentials in the local-density approximation. The cohesive energies of a number of ordered structures at different compositions x have been subjected to a cluster expansion, which enables us to predict the cohesive energy of the random alloy at the corresponding compositions and to gain insight on the tendency of the system towards ordering. We find that, at T = 0 K, some ordered configurations have a cohesive energy higher than the corresponding random distribution at the same compositions. The inspection of the cluster interactions leads moreover to the conclusion that segregation of boron in graphite is highly discouraged and long-range order is likely to occur.

ORDERING IN BXC1-X COMPOUNDS WITH THE GRAPHITE STRUCTURE / MAGRI, Rita. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 49:(1994), pp. 2805-2812.

ORDERING IN BXC1-X COMPOUNDS WITH THE GRAPHITE STRUCTURE

MAGRI, Rita
1994

Abstract

We present a theoretical study of the structural stability of ordered configurations of BxC1-x solid solutions with the graphite structure. The calculations were carried out self-consistently using norm-conserving pseudopotentials in the local-density approximation. The cohesive energies of a number of ordered structures at different compositions x have been subjected to a cluster expansion, which enables us to predict the cohesive energy of the random alloy at the corresponding compositions and to gain insight on the tendency of the system towards ordering. We find that, at T = 0 K, some ordered configurations have a cohesive energy higher than the corresponding random distribution at the same compositions. The inspection of the cluster interactions leads moreover to the conclusion that segregation of boron in graphite is highly discouraged and long-range order is likely to occur.
1994
49
2805
2812
ORDERING IN BXC1-X COMPOUNDS WITH THE GRAPHITE STRUCTURE / MAGRI, Rita. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 49:(1994), pp. 2805-2812.
MAGRI, Rita
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/10806
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