Pressure-induced phase transformation in zircon-type orthovanadate SmVO4 from experiment and theory

被引：29

作者：

Popescu, C. ^{[1
]}

Garg, Alka B. ^{[2
,7
]}

Errandonea, D. ^{[3
]}

Sans, J. A. ^{[4
]}

Rodriguez-Hernandez, P. ^{[5
]}

Radescu, S. ^{[5
]}

Munoz, A. ^{[5
,6
]}

Achary, S. N. ^{[6
]}

Tyagi, A. K. ^{[6
]}

机构：

[1] CELLS ALBA Synchrotron Light Facil, Barcelona 08290, Spain

[2] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Mumbai 400085, Maharashtra, India

[3] Univ Valencia, MALTA Consolider Team, Dept Fisica Aplicada ICMUV, Edificio Invest.C-Dr Moliner 50, Burjassot 46100, Spain

[4] Univ Politecn Valencia, MALTA Consolider Team, Inst Diseno Fabricac & Prod Automatizada, Valencia 46022, Spain

[5] Univ La Laguna, MALTA Consolider Team, Inst Mat & Nanotecnol, Dept Fis, E-38205 San Cristobal la Laguna, Tenerife, Spain

[6] Bhabha Atom Res Ctr, Div Chem, Mumbai 400085, Maharashtra, India

[7] Univ Valencia, ICMUV, BARC, E-46003 Valencia, Spain

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2016年 / 28卷 / 03期

关键词：

zircon; scheelite; x-ray diffraction; high pressure; phase transition; equation of state; vanadate; X-RAY-DIFFRACTION; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; AB-INITIO; ELASTIC-CONSTANTS; SYNCHROTRON; DEPENDENCE; SCHEELITE; STRESS; METALS;

D O I：

10.1088/0953-8984/28/3/035402

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab initio calculations of up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. The high-pressure phase remains stable up to 21 GPa, the highest pressure reached in the present investigations. On pressure release, the scheelite phase is recovered. The crystal structure of the high-pressure phase and the equations of state for the zircon-and scheelite-type phases have been determined. Various compressibilities, such as the bulk, axial and bond compressibilities, estimated from the experimental data are found to be in good agreement with the results obtained from theoretical calculations. The calculated elastic constants show that the zircon structure becomes mechanically unstable beyond the transition pressure. Overall there is good agreement between the experimental and theoretical findings.

引用

页数：10