High pressure theoretical studies of actinide dioxides

被引：29

作者：

Li, SA

Ahuja, R

Johansson, B

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

HIGH PRESSURE RESEARCH | 2002年 / 22卷 / 02期

关键词：

high pressure; phase transition; actinide dioxides; transition pressure; bulk modulus;

D O I：

10.1080/08957950212818

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Actinide dioxides (ThO2, UO2, Pu-2 etc.) compounds have the CaF2-type structure at ambient pressure and temperature. Under high pressure, they exist in the PbCl2-type structure, belonging to space group Pnma [1]. We have studied crystal structures under high pressure in actinide dioxides by means of first-principles self-consistent total-energy calculations with the non-local Perdew, Burke and Ernzerhof (PBE) exchange correlation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. The atomic equilibrium volume, bulk modulus and transition pressure for actinide dioxides were calculated, covering the full pressure range for which the mentioned experiments have been done [2].

引用

页码：471 / 474

页数：4

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