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.
点击下载:
PDF (565KB)
返 回