Pressure-induced anomalies and structural instability in compressed beta-Sb2O3

Zou, Yongtao1,2,3; Zhang, Wei4; Li, Xuefei5; Ma, Maining6; Li, Xing'ao7; Wang, Chun-Hai1,2; He, Bin1,2; Wang, Shanmin1,2; Chen, Zhiqiang3,8; Zhao, Yusheng1,2; Li, Baosheng3

2018-04-28

10.1039/c8cp00084k

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   影响因子和分区

1463-9076

1463-9084

Here, we report a high-pressure study of orthorhombic structured beta-Sb2O3 (valentinite) by the combination of synchrotron in situ X-ray diffraction and first-principles theoretical calculations at pressures up to 40.5 GPa. Our results reveal that the metastable beta-Sb2O3 undergoes an isostructural phase transition at high pressure, yielding a distorted beta phase at 7-15 GPa through symmetry breaking and structural distortion as inferred from our XRD analyses and DFT theoretical calculations where pressure-induced elasticity softening is observed at pressures of 7-15 GPa. At pressures higher than 15 GPa, a new high-pressure monoclinic phase is discovered from the current synchrotron X-ray diffraction data. Upon further compression up to similar to 33 GPa, the monoclinic Sb2O3 starts to lose its long-range order and forms an amorphous component coexisting with the monoclinic one. To further explore the structural instability and understand the origin of pressure-induced phase transitions in beta-Sb2O3 upon compression, we have performed first-principles calculations to track the evolution of its phonon velocities, density of states and phonon dispersion curves under high pressure. Our results may play an important role in determining the local structures as well as their structural relationship among sesquioxides.

SCI ; EI

英语

第一 ; 通讯

DOE/NNSA[DE-NA0002907]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000431821800082

ROYAL SOC CHEMISTRY

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
3.SUNY Stony Brook, Mineral Phys Inst, Stony Brook, NY 11794 USA
4.Southwest Univ Sci & Technol, Sch Sci, Mianyang 610064, Sichuan, Peoples R China
5.Jilin Normal Univ, Minist Educ, Key Lab Funct Mat Phys & Chem, Siping 136000, Peoples R China
6.Univ Chinese Acad Sci, Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
7.Nanjing Univ Posts & Telecommun, Sch Sci, Nanjing 210046, Jiangsu, Peoples R China
8.Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201203, Peoples R China

Zou, Yongtao,Zhang, Wei,Li, Xuefei,et al. Pressure-induced anomalies and structural instability in compressed beta-Sb2O3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(16):11430-11436.

Zou, Yongtao.,Zhang, Wei.,Li, Xuefei.,Ma, Maining.,Li, Xing'ao.,...&Li, Baosheng.(2018).Pressure-induced anomalies and structural instability in compressed beta-Sb2O3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(16),11430-11436.

Zou, Yongtao,et al."Pressure-induced anomalies and structural instability in compressed beta-Sb2O3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.16(2018):11430-11436.