First-principles elastic properties of α-Pu

被引：34

作者：

Soederlind, Per ^{[1
]}

Klepeis, John E. ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 10期

关键词：

ab initio calculations; antiferromagnetic materials; band structure; density functional theory; elastic constants; electron correlations; exchange interactions (electron); plutonium; GENERALIZED GRADIENT APPROXIMATION; DELTA-PLUTONIUM; BRILLOUIN-ZONE; SPECIAL POINTS; METALS; MODULI;

D O I：

10.1103/PhysRevB.79.104110

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density-functional electronic-structure calculations have been used to investigate the ambient pressure and low temperature elastic properties of the ground-state alpha phase of plutonium metal. The electronic structure and correlation effects are modeled within a fully relativistic antiferromagnetic treatment with a generalized gradient approximation for the electron exchange and correlation functional. The 13 independent elastic constants, for the monoclinic alpha-Pu system, are calculated for the observed geometry. A comparison of the results with measured data from recent resonant ultrasound spectroscopy for a cast sample is made.

引用

页数：7

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