Structural phase transformations of Mg3N2 at high pressure : experimental and theoretical studies

Hao, Jian, Li, Yinwei, Zhou, Qiang, Liu, Dan, Li, Min, Li, Fangfei, Lei, Weiwei, Chen, Xiaohui, Ma, Yanming, Cui, Qiliang, Zou, Guangtian, Liu, Jing and Li, Xiaodong 2009, Structural phase transformations of Mg3N2 at high pressure : experimental and theoretical studies, Inorganic chemistry, vol. 48, no. 20, pp. 9737-9741, doi: 10.1021/ic901324n.

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Title Structural phase transformations of Mg3N2 at high pressure : experimental and theoretical studies
Author(s) Hao, Jian
Li, Yinwei
Zhou, Qiang
Liu, DanORCID iD for Liu, Dan
Li, Min
Li, Fangfei
Lei, WeiweiORCID iD for Lei, Weiwei
Chen, Xiaohui
Ma, Yanming
Cui, Qiliang
Zou, Guangtian
Liu, Jing
Li, Xiaodong
Journal name Inorganic chemistry
Volume number 48
Issue number 20
Start page 9737
End page 9741
Total pages 5
Publisher American Chemical Society
Place of publication Washington, D. C.
Publication date 2009
ISSN 0020-1669
Keyword(s) Mg3N2
phase transition
structural behaviour
Summary The structural behavior of Mg3N2 has been investigated up to 40.7 GPa at room temperature by means of angle-dispersive X-ray diffraction. A reversible, first-order structural phase transition from the ambient cubic phase (Ia3̅) to a high-pressure monoclinic phase (C2/m) is found to start at ~ 20.6 GPa and complete at ~ 32.5 GPa for the first time. The equation of state determined from our experiments yields bulk moduli of 110.7(2) and 171.5(1) GPa for the cubic and monoclinic phases, respectively, indicating higher incompressibility of the high-pressure phase of Mg3N2. First-principles calculations reproduced the phase stability and transition pressure determined in our experiment. In addition, a second phase transition from the monoclinic phase to a hexagonal phase (P3̅m1) was predicted around 67 GPa for Mg3N2. The electronic band structures of three phases of Mg3N2 are also calculated and discussed.
Language eng
DOI 10.1021/ic901324n
Field of Research 020406 Surfaces and Structural Properties of Condensed Matter
029904 Synchrotrons; Accelerators; Instruments and Techniques
020503 Nonlinear Optics and Spectroscopy
Socio Economic Objective 970102 Expanding Knowledge in the Physical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2009, American Chemical Society
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