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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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