G P Das
Articles written in Bulletin of Materials Science
Volume 26 Issue 1 January 2003 pp 1-2
Volume 26 Issue 1 January 2003 pp 79-89
The communication reviews the augmented space based approaches to thermodynamics and ordering of binary alloys. We give several examples of metallic alloys to illustrate our methodology.
Volume 32 Issue 3 June 2009 pp 353-360
Ti decorated BC_4N nanotube has been studied using first-principles density functional approach, to explore the storage of molecular hydrogen. It combines the advantages of carbon nanotube, together with the thermal stability of BN nanotube. The local structural unit of BN3 and NB3 linked with B–N bonds are responsible for the extra stability of BC_4N nanotube as compared with CNT. While the host carbon nanotube is metallic, the substitutional doping of B and N with a large enough concentration (33%) turns it to semiconducting. Endohedral decoration, although energetically favourable, encounters a rather high barrier height of ∼4 eV, as obtained from our nudge elastic band calculation of the minimum energy path. Exohedral Ti@BC4N can bind up to four H2 molecules. For full Ti coverage, the system can absorb up to 5.6 wt% of hydrogen.
Volume 43, 2020
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