Thermodynamics of type-I and type-II Si clathrates at zero pressure : Monte Carlo simulations
Caetano R. Miranda and Alex Antonelli
ARTIGO
Inglês
Agradecimentos: We acknowledge the financial support by the Brazilian funding agencies FAPESP, CNPq, and FAEP-UNICAMP. We thank M. F. Thorpe for kindly providing the WWW amorphous structure. The computational work was partially done at CENAPAD/São Paulo
Abstract: We have investigated the thermodynamic and structural properties of types I and II silicon clathrates through Monte Carlo simulations. Using efficient methods to determine free energies, we studied the stable and metastable relations between the various phases of Si, namely, crystalline,...
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Abstract: We have investigated the thermodynamic and structural properties of types I and II silicon clathrates through Monte Carlo simulations. Using efficient methods to determine free energies, we studied the stable and metastable relations between the various phases of Si, namely, crystalline, liquid, amorphous, and the two types of clathrates, at zero pressure. We determined the melting point of Si46 (type I) and Si34 (type II) clathrate structures to be at 1482±25 and 1522±25 K, respectively. Our result for the melting point of Si34 is in good agreement with the experimental value of 1473 K. Our results also indicate that both clathrate forms are more stable than amorphous silicon for any temperature up to their melting point
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FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
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Thermodynamics of type-I and type-II Si clathrates at zero pressure : Monte Carlo simulations
Caetano R. Miranda and Alex Antonelli
Thermodynamics of type-I and type-II Si clathrates at zero pressure : Monte Carlo simulations
Caetano R. Miranda and Alex Antonelli
Fontes
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Physical review. B, Condensed matter and materials physics (Fonte avulsa) |