Refinement of the coordinates of a three‐fold coordinated continuous random network
作者:
S. R. Elliott,
E. A. Davis,
期刊:
AIP Conference Proceedings
(AIP Available online 1976)
卷期:
Volume 31,
issue 1
页码: 117-122
ISSN:0094-243X
年代: 1976
DOI:10.1063/1.30738
出版商: AIP
数据来源: AIP
摘要:
The coordinates of a three‐fold coordinated random network model containing 533 atoms, and constructed to simulate the structure of amorphous As, have been computer refined by moving atoms in an iterative scheme (i) to minimize the variations in the nearest neighbor bond length, (ii) to relax the structure to one of lowest local energy. The resulting bond and dihedral angle distributions, as well as the RDF, will be presented and discussed in the light of experimentally observed properties of amorphous As.
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