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Energetics of the RbF + CaF2→ RbCaF3solid state reaction: A first-principles study

 

作者: M. Flórez,   J.M. Recio,   A.Martín Pendás,   E. Francisco,   V. Luaña,  

 

期刊: Radiation Effects and Defects in Solids  （Taylor Available online 1995）
卷期: Volume 134, issue 1-4  

页码: 193-196

 

ISSN:1042-0150

 

年代: 1995

 

DOI:10.1080/10420159508227212

 

出版商: Taylor & Francis Group

 

关键词: solid-solid reaction;ab initio calculation;interionic potentials;RbF;CaF2;RbCaF3

 

数据来源: Taylor

 

摘要:

In this contribution, we report the preliminary results of a theoretical calculation of relevant thermodynamic magnitudes involved in the RbF+CaF2→ RbCaF3solid state reaction. We combine pairwise and quantum-mechanical simulations to determine the static equations of state for the three crystals involved in this heterogeneous reaction. Then, we compute the standard enthalpy and volume of the reaction (Δ H°, Δ V°) and the dependence of Δ H and Δ V with pressure. Finally, the influence of crystal polymorphism in these magnitudes is examined.

 

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