Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/29799
Title: ERMO Cluster calculations on hyperstoichiometric Laves phase alloys and hydrides
Authors: Babu, R S Achyuthlal
Viswanathan, B
Murthy, S Srinivasa
Issue Date: Aug-1996
Publisher: NISCAIR-CSIR, India
Abstract: Extended Huckel molecular orbital (EHMO) cluster calculation has been performed on zirconium containing hyperstoichiometric ZrB2+X (where B→3d transition metal atom) hydrogen storage alloys to examine the preferential position of B atoms corresponding to hyperstoichiometry. Binding energies of clusters indicate tetrahedral sites as the preferential site for occupation by excess B atoms. Among the available sites hydrogen prefers to occupy A2B2 sites with partial negative charge. Energy values-show the order of stability of the hydrides to be ZrV2> ZrMn2 > ZrCr2.
Page(s): 163-166
URI: http://hdl.handle.net/123456789/29799
ISSN: 0975-1017 (Online); 0971-4588 (Print)
Appears in Collections:IJEMS Vol.03(4) [August 1996]

Files in This Item:
File Description SizeFormat 
IJEMS 3(4) 163-166.pdf260.98 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.