High-pressure structural transitions in Cm and Am_0.5Cm_0.5 binary alloy

Abstract

The high-pressure behaviour of Cm and Am_0.5Cm_0.5 binary alloy is investigated theoretically using ab initio electronic structure methods. Our calculations reproduce the structural phase transitions, which are observed in recent experiment performed by Heathman et al. [S. Heathman, R.G. Haire, T. Le Bihan et al., Science 309 110 (2005)] and Lindbaum et al. [A. Lindbaum, S. Heathman, T. Le Bihan et al., J. Phys: Condens. Matter 15 S2297 (2003)]. Calculated transition pressures are in reasonable agreement with the experimental values. Calculations performed for an antiferromagnetic state are essential to reproduce the stability of Cm-III phase.

Keywords:

• High pressure
• Electronic structure
• Total energy
• Actinides

Acknowledgements

This work was supported in part by grants from Swedish Research Council (VR-SIDA), Swedish Foundation for Strategic Research (SSF), and STINT. We are also thankful to G.H. Lander, R.G. Haire, and S. Heathman for useful discussion.