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A new Ca3MgSi2O8 compound and some of its thermodynamic properties

文献类型：期刊论文

作者Bao, Xinjian1,2; Zhang, Yanyao1,2; Zhang, Zhigang3; Zhang, Lifei1,2; Liu, Xiaoyang4; Dong, Jianjun5; Liu, Xi1,2
刊名JOURNAL OF SOLID STATE CHEMISTRY
出版日期2017-11-01
卷号255页码:145-149
ISSN号0022-4596
关键词New Ca3MgSi2Os compound Single-crystal X-ray diffraction First-principles simulation Compressibility Heat capacity Standard vibrational entropy
DOI10.1016/j.jssc.2017.08.005
文献子类Article
英文摘要A new calcium magnesium orthosilicate with the composition Ca3MgSi2O8 was synthesized by a solid-state reaction process at 1.2 GPa and 1373 K for 7 days. We refined the crystallographic structure of this new compound using single-crystal X-ray data, and obtained some of its thermodynamic properties by performing some first-principles simulations. Our single-crystal X-ray analysis has shown that this new compound is monoclinic with the space group C2/c, and its unit-cell parameters are a = 9.344(4) angstrom, b = 5.3308(3) angstrom, c = 13.290(6) angstrom, alpha = 90 degrees, beta = 92.072(7)degrees, gamma = 90 degrees, and V = 658.7(6) angstrom(3). The compressibility of this new compound was studied with the CASTEP code using density functional theory and planewave pseudopotential technique, which led to an isothermal bulk modulus B-0 of 99(2) GPa with a pressure derivative B-0' of 3.5(5). The phonon dispersions and vibrational density of the states (VDoS) of this new compound were calculated by using density functional perturbation theory. Subsequently, the VDoS was combined with a quasi-harmonic approximation to compute the isobaric heat capacity (C-p,) and standard vibrational entropy (S-298(0)), yielding C-p = 3.927(2) x 10(2) - 1.159(6) x 10(3)T(-0.5) - 1.054(4) x 10(7)T(-2) + 1.362(8) x 10(9)T(-3) J mol(-1) K-1 for the T range of 298-1000 K and S-298(0) = 270.5(60) J mol(-1) K-1.
WOS关键词P2(1)/C-C2/C PHASE-TRANSITION ; X-RAY ; BEHAVIOR ; SIMULATION ; MERWINITE ; MANTLE ; FULL
WOS研究方向Chemistry
语种英语
出版者ACADEMIC PRESS INC ELSEVIER SCIENCE
WOS记录号WOS:000411171200022
资助机构Strategic Priority Research Program (B) of Chinese Academy of Sciences(XDB18000000) ; DREAM project of MOST, China(2016YFC0600408) ; Program of the Data Integration and Standardization in the Geological Science and Technology from MOST, China(2013FY1109000-3) ; Strategic Priority Research Program (B) of Chinese Academy of Sciences(XDB18000000) ; DREAM project of MOST, China(2016YFC0600408) ; Program of the Data Integration and Standardization in the Geological Science and Technology from MOST, China(2013FY1109000-3) ; Strategic Priority Research Program (B) of Chinese Academy of Sciences(XDB18000000) ; DREAM project of MOST, China(2016YFC0600408) ; Program of the Data Integration and Standardization in the Geological Science and Technology from MOST, China(2013FY1109000-3) ; Strategic Priority Research Program (B) of Chinese Academy of Sciences(XDB18000000) ; DREAM project of MOST, China(2016YFC0600408) ; Program of the Data Integration and Standardization in the Geological Science and Technology from MOST, China(2013FY1109000-3)
源URL[http://ir.iggcas.ac.cn/handle/132A11/61970]  
专题地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者Liu, Xi
作者单位1.Peking Univ, MOE, Key Lab Orogen Belts & Crustal Evolut, Beijing 100871, Peoples R China
2.Peking Univ, Sch Earth & Space Sci, Beijing 100871, Peoples R China
3.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
4.Jilin Univ, Coll Chem, State Key Lab Inorgan Synth & Preparat Chem, Changchun 130012, Jilin, Peoples R China
5.Auburn Univ, Dept Phys, Auburn, AL 36830 USA
推荐引用方式
GB/T 7714		 Bao, Xinjian,Zhang, Yanyao,Zhang, Zhigang,et al. A new Ca3MgSi2O8 compound and some of its thermodynamic properties[J]. JOURNAL OF SOLID STATE CHEMISTRY,2017,255:145-149.
APA Bao, Xinjian.,Zhang, Yanyao.,Zhang, Zhigang.,Zhang, Lifei.,Liu, Xiaoyang.,...&Liu, Xi.(2017).A new Ca3MgSi2O8 compound and some of its thermodynamic properties.JOURNAL OF SOLID STATE CHEMISTRY,255,145-149.
MLA Bao, Xinjian,et al."A new Ca3MgSi2O8 compound and some of its thermodynamic properties".JOURNAL OF SOLID STATE CHEMISTRY 255(2017):145-149.

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来源：地质与地球物理研究所

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