Thermal evolution of vibrational properties of α-U

被引：28

作者：

Bouchet, J. ^{[1
]}

Bottin, F. ^{[1
]}

机构：

[1] DIF, DAM, CEA, F-91297 Arpajon, France

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 17期

关键词：

CHARGE-DENSITY-WAVE; ELASTIC MODULI; ELECTRONIC-STRUCTURE; PHASE-TRANSITION; LOW-TEMPERATURE; URANIUM; PLUTONIUM; CODE;

D O I：

10.1103/PhysRevB.92.174108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By means of ab initio molecular dynamics calculations, the thermal evolution of vibrational properties in alpha-U is studied at low temperature. The phase transition undergone by this material around 50 K was previously studied extensively using ab initio calculations in the framework of the linear response at 0 K. Although these previous efforts capture successfully the complexity of the experimental phonon spectrum at room temperature, in particular the soft-phonon mode and its pressure dependence, they fail to reproduce the transition to the charge-density-wave state at ambient pressure as a function of temperature. In the present work, by going beyond the quasiharmonic approximation and taking into account the temperature effects explicitly, we are able to reproduce the behavior of both phonon spectrum and elastic constants of U-alpha as a function of temperature.

引用

页数：6

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