First-order character of the displacive structural transition in BaWO4

doi:10.1088/1674-1056/21/8/086201

Abstract Nearly all displacive transitions have been considered to be continuous or second order, and the rigid unit mode (RUM) provides a natural candidate for the soft mode. However, in-situ X-ray diffraction and Raman measurements show clearly the first-order evidences for the scheelite-to-fergusonite displacive transition in BaWO₄: a 1.6% volume collapse, coexistence of phases and hysteresis on release of pressure. Such first-order signatures are found to be the same as the soft modes in BaWO₄, which indicates the scheelite-to-fergusonite displacive phase transition hides a deeper physical mechanism. By the refinement of atomic displacement parameters, we further show that the first-order character of this phase transition stems from a coupling of large compression of soft BaO₈ polyhedrons to the small displacive distortion of rigid WO₄ tetrahedrons. Such a coupling will lead to a deeper physical insight in the phase transition of the common scheelite-structured compounds.

Keywords: BaWO₄ pressure-induced phase transitions X-ray diffraction Raman scattering

Received: 19 December 2011
Revised: 26 February 2012
Accepted manuscript online:

PACS:	62.50.-p	(High-pressure effects in solids and liquids)
	63.70.+h	(Statistical mechanics of lattice vibrations and displacive phase transitions)
	61.05.cp	(X-ray diffraction)
	78.30.-j	(Infrared and Raman spectra)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11179030 and 90714011) and the Knowledge Innovation Project of the Chinese Academy of Sciences (Grant No. KJCX2-SW-N20).

Corresponding Authors: Xiao Wan-Sheng
E-mail: wsxiao@gig.ac.cn

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Tan Da-Yong (谭大勇), Xiao Wan-Sheng (肖万生), Zhou Wei (周微), Chen Ming (陈鸣), Xiong Xiao-Lin (熊小林), Song Mao-Shuang (宋茂双 ) First-order character of the displacive structural transition in BaWO₄ 2012 Chin. Phys. B 21 086201

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First-order character of the displacive structural transition in BaWO4

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First-order character of the displacive structural transition in BaWO₄