High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy

• The high-pressure behaviour of Cm and Am0.5Cm0.5 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, I 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

high pressure

electronic structure

total energy

actinides

5f electrons

brillouin-zone

special points

americium

systems

metal

band

gpa

Physics

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