Phase transitions and equation of state of zirconium under high pressure

被引：23

作者：

Anzellini, Simone ^{[1
]}

Bottin, Francois ^{[2
,3
]}

Bouchet, Johann ^{[2
,3
]}

Dewaele, Agnes ^{[2
,3
]}

机构：

[1] Diamond Light Source Ltd, Diamond House,Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England

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

[3] Univ Paris Saclay, Lab Mat Condit Extremes, CEA, F-91680 Bruyeres Le Chatel, France

来源：

PHYSICAL REVIEW B | 2020年 / 102卷 / 18期

基金：

英国自然环境研究理事会;

关键词：

X-RAY-DIFFRACTION; EXTREME CONDITIONS; PROGRAM; CODE;

D O I：

10.1103/PhysRevB.102.184105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

X-ray diffraction measurements performed in a diamond anvil cell under quasihydrostatic conditions up to 142 GPa at 300 K evidence an alpha-Zr -> (17 GPa) omega-Zr -> (35 GPa) beta-Zr phase transitions sequence. Ab initio molecular dynamics calculations performed on the body-centered cubic beta-Zr at 300 and 1000 K and between 0 and 100 GPa produced an equation of state in excellent agreement with the experiments. The stability of beta-Zr under pressure has been verified by numerical heating-quenching experiments, and the anharmonicity of the thermal vibrations has been evaluated. No dynamical instability due to a soft mode is evidenced between 25 and 100 GPa, in line with the experimental finding of a wide stability range for beta-Zr.

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页数：9

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