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An ab initio study of polytetrahedral packing: the Al-Mg system

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dc.contributor.author Narasimhan, Shobhana
dc.contributor.author Davenport, James W
dc.date.accessioned 2012-02-22T09:40:00Z
dc.date.available 2012-02-22T09:40:00Z
dc.date.issued 1995-01-01
dc.identifier 0163-1829 en_US
dc.identifier.citation Physical Review B 51(1), 659-662 (1995) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/492
dc.description Restricted Access en_US
dc.description.abstract We have performed first-principles local-density-approximation calculations on aluminum-magnesium intermetallic compounds. Experimental studies of this system have shown that complex topologically close-packed structures with large unit cells are favored over simpler planar structures. We show that this is due to the opening of a quasigap in the density of states at the Fermi level; our results for total energies confirm that this lowers the energy. These electronic effects resemble those measured and calculated for quasicrystals which have similar chemical compositions and structures. en_US
dc.description.uri http://dx.doi.org/10.1103/PhysRevB.51.659 en_US
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.rights © 1995 The American Physical Society en_US
dc.subject Quasi-Crystals en_US
dc.subject Structural-Properties en_US
dc.subject Pseudopotentials en_US
dc.subject Stability en_US
dc.subject Magnesium en_US
dc.subject Abinitio en_US
dc.subject Order en_US
dc.title An ab initio study of polytetrahedral packing: the Al-Mg system en_US
dc.type Article en_US


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