Free enthalpy landscape of SrO

被引：18

作者：

Schoen, J. C. ^{[1
]}

Cancarevic, Z. P. ^{[1
]}

Hannemann, A. ^{[1
,2
]}

Jansen, M. ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] FIZ, D-76344 Eggenstein Leopoldshafen, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 19期

关键词：

D O I：

10.1063/1.2919988

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Trying to predict thermodynamically stable and metastable solid compounds as function of pressure and temperature requires the global exploration of the enthalpy landscapes of chemical systems and the subsequent construction of their free enthalpy landscapes. In this work, we present a general approach to the determination of a free energy landscape. As an example, we construct the free enthalpy landscape of SrO for two different pressures on the empirical potential level and also compute various thermodynamic and elastic properties of SrO in the NaCl-, CsCl-, NiAs-, NbS-, TiP-, beta-BeO, sphalerite-, and wurtzite-structure type on an ab initio level. We employ density functional theory within the hybrid B3LYP approximation. The results show good agreement with experimental and theoretical data. (c) 2008 American Institute of Physics.

引用

页数：11

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