Crystal structure of actinide metals at high compression
- Uppsala Univ. (Sweden). Physics Dept.
- Lawrence Livermore National Lab., CA (United States). Physics Dept.
The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 113969
- Report Number(s):
- UCRL-JC-121758; CONF-950846-61; ON: DE96000104; TRN: 95:023147
- Resource Relation:
- Conference: American Physical Society biennial conference on shock compression of condensed matter, Seattle, WA (United States), 13-18 Aug 1995; Other Information: PBD: Aug 1995
- Country of Publication:
- United States
- Language:
- English
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