Document Detail

Global exploration of the enthalpy landscape of calcium carbide.
MedLine Citation:
PMID:  21053941     Owner:  NLM     Status:  In-Process    
The enthalpy landscape of CaC(2) was investigated on the ab initio level, and possible (meta)stable structures are predicted. Simulated annealing was used as a global exploration method for the determination of the local minima on the enthalpy landscapes, where the only information supplied was the number of atoms per unit cell. Subsequently, the structure candidates found were locally optimized. At all stages of the search, the energy calculations were performed on the ab initio level. Furthermore, we investigated the enthalpies of different modifications as a function of pressure, and we found that, at a transition pressure of about 30 GPa, CaC(2) should transform from a 6-fold coordinated structure resembling a rock-salt structure to an 8-fold coordinated one similar to the CsCl structure. At standard pressure, two new energetically low-lying (metastable) structures were found, and at high pressure an additional new metastable structure was also predicted to be capable of existence.
A Kulkarni; K Doll; J C Schön; M Jansen
Publication Detail:
Type:  Journal Article     Date:  2010-11-05
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  114     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2010 Dec 
Date Detail:
Created Date:  2010-11-25     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  15573-81     Citation Subset:  -    
Max Planck Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany.
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