Atomistic model of plutonium

被引：99

作者：

Baskes, MI ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.62.15532

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A modified embedded atom model of Pu has been developed. This simple atomic level model is able to reproduce the extreme anomalous behavior of this complex element. The calculated energetics and volume of the seven stable phases of Pu are found to be in close agreement with experiment. Calculated thermodynamic and elastic properties are also in reasonable agreement with the available experimental data. The model also reproduces the unusual properties of the liquid phase, low melting point, and contraction upon melting. It is demonstrated that the anomalous properties of plutonium arise from the rapid spatial variation of the f-electron density.

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页码：15532 / 15537

页数：6

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