Phase transition and melting curves of calcium fluoride via molecular dynamics simulations
文献类型：期刊论文
| 作者 | Z. Y. Zeng ; X. R. Chen ; J. Zhu ; C. E. Hu |
| 刊名 | Chinese Physics Letters
 |
| 出版日期 | 2008 |
| 卷号 | 25期号:1页码:230-233 |
| 关键词 | elastic-constants high-pressure caf2 temperature crystal stability |
| ISSN号 | 0256-307X |
| 中文摘要 | The phase transition and melting curves of CaF2 are investigated by using the general utility lattice programme (GULP) via the shell model with molecular dynamics method. By calculating the entropy H (at OK) and Gibbs free energy G* (at 300K), we find that the phase transition pressure from the lace-centred cubic (fcc) structure to the orthorhombic structure is 11.40 GPa and 9.33 GPa at 0 K and 300 K, respectively. The modified melting point of the fcc CaF2 is in the range of 1650-1733K at 0GPa. All these results are well consistent with the available experimental data and other theoretical results. We also obtain that the melting temperature of high pressure phase is 990-1073K at 10GPa. Moreover, the temperature dependences of the elastic constants C-ij, bulk module B and shear module G are also predicted. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33303]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Z. Y. Zeng,X. R. Chen,J. Zhu,et al. Phase transition and melting curves of calcium fluoride via molecular dynamics simulations[J]. Chinese Physics Letters,2008,25(1):230-233. |
| APA | Z. Y. Zeng,X. R. Chen,J. Zhu,&C. E. Hu.(2008).Phase transition and melting curves of calcium fluoride via molecular dynamics simulations.Chinese Physics Letters,25(1),230-233. |
| MLA | Z. Y. Zeng,et al."Phase transition and melting curves of calcium fluoride via molecular dynamics simulations".Chinese Physics Letters 25.1(2008):230-233. |
入库方式： OAI收割
来源：金属研究所
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