Sikka, S. K. ; Surinder Sharma, M. ; Chidambaram, R. (1993) Total-energy calculations for crystalline approximants of quasicrystalline structures: occupation of the centers of the icosahedral units Physical Review B: Condensed Matter and Materials Physics, 47 (5). pp. 2878-2881. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v47/i5/p2878_1
Related URL: http://dx.doi.org/10.1103/PhysRevB.47.2878
Abstract
Motivated by recent positron-annihilation experiments on quasicrystalline materials, we have investigated whether the centers of packing units [of Mackay's icosahedron for the Al-Mn system and cuboctahedron for the Mg-Zn (Al) system] are empty or filled. Our pseudopotential-based total-energy calculations suggest that the centers are occupied, in agreement with experimental positron-annihilation results. Possible reasons for discrepancies with the diffraction results are discussed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 86229 |
| Deposited On: | 08 Mar 2012 11:32 |
| Last Modified: | 12 Jul 2012 07:59 |
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