Phase transition and melting curves of calcium fluoride via molecular dynamics simulations

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	Phase transition and melting curves of calcium fluoride via molecular dynamics simulations
	Z. Y. Zeng; X. R. Chen; J. Zhu; C. E. Hu
	2008
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	25 期号:1 页码:230-233
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.
部门归属	[zeng zhao-yi; chen xiang-rong; hu cui-e] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [zeng zhao-yi; chen xiang-rong; zhu jun; hu cui-e] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;x.r.chen@tom.com
关键词	Elastic-constants High-pressure Caf2 Temperature Crystal Stability
URL	查看原文
WOS记录号	WOS:000252613500063
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33303
专题	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.