期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 14, 期 13, 页码 3575-3585出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/14/13/315
关键词
-
The high-pressure phase of americium Am IV recently found experimentally, which is a primitive-orthorhombic structure with four atoms in the unit cell, is also found to be stable theoretically at high pressure in Am by a calculation using the full-potential linearized augmented-plane-wave (FPLAPW) method. The possibility of the Am IV structure being a stable high-pressure phase of U, Np or Pu, like in the case of Am, is examined using the FPLAPW method by comparing the total energy as a function of volume with ten other crystal structures. The results indicate that the Am IV structure is not a high-pressure phase for U and Np. but it is for Pu, for which it is proposed that the sequence under pressure is alpha-Pu --> Am IV --> body-centred cubic. Our calculations are reliable, because they give theoretically the stability of the crystal a-phases of U, Np, Pu under ambient conditions. The normal-pressure phase of Am is modelled by our fully relativistic muffin-tin orbital method with unhybridized 5f electron states.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据