Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies
Hao, J; Li, YW; Zhou, Q; Iiu, D; Li, M; Li, FF; Lei, WW; Chen, XH; Ma, YM; Cui, QL; Zou, GT; Liu, J; Li, XD; Liu J(刘景); Li XD(李晓东)
刊名INORGANIC CHEMISTRY
2009
卷号48期号:20页码:9737-9741
学科分类Chemistry
DOI10.1021/ic901324n
通讯作者[Hao, Jian ; Li, Yinwei ; Zhou, Qiang ; Iiu, Dan ; Li, Min ; Li, Fangfei ; Lei, Weiwei ; Chen, Xiaohui ; Ma, Yanming ; Cui, Qiliang ; Zou, Guangtian] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China ; [Liu, Jing ; Li, Xiaodong] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Lab, Beijing 100039, Peoples R China
文章类型Article
英文摘要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 (la (3) over bar) to a high-pressure monoclinic phase (C2/m) is found to start at similar to 20.6 GPa and complete at similar to 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 (P (3) over barm(1)) was predicted around 67 GPa for Mg3N2. The electronic band structures of three phases of Mg3N2 are also calculated and discussed.
类目[WOS]Chemistry, Inorganic & Nuclear
研究领域[WOS]Chemistry
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语种英语
WOS记录号WOS:000270561400018
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/240163
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
作者单位中国科学院高能物理研究所
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Hao, J,Li, YW,Zhou, Q,et al. Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies[J]. INORGANIC CHEMISTRY,2009,48(20):9737-9741.
APA Hao, J.,Li, YW.,Zhou, Q.,Iiu, D.,Li, M.,...&李晓东.(2009).Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies.INORGANIC CHEMISTRY,48(20),9737-9741.
MLA Hao, J,et al."Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies".INORGANIC CHEMISTRY 48.20(2009):9737-9741.
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