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The structure and dynamics of the CaF2(110) surface at high temperatures

 

作者: P.J. D. Lindan,  

 

期刊: Philosophical Magazine Letters  (Taylor Available online 1995)
卷期: Volume 71, issue 1  

页码: 75-82

 

ISSN:0950-0839

 

年代: 1995

 

DOI:10.1080/09500839508240516

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

We have used classical molecular dynamics to study the structure and dynamics of the (110) surface of CaF2. Rigid-ion simulations reveal that at high temperatures (but well below the melting point) cation mobility at the (110) surface leads to the adoption of a missing-row structure, with alternate (111), (111) and (110) microfacets along the [001] direction. This structure is preserved up to the melting point, and no surface melting occurs. Superionic anion diffusion occurs at the free surfaces at a lower temperature than the transition temperature found in bulk simulations. The inclusion of polarizability via the shell model lowers the melting point by over 15% and results in surface melting 50 K below the bulk melting point.

 

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