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Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation

文献类型：期刊论文

作者Xiong, Zhihua1,2; Liu, Xi1,2; Shieh, Sean R.3; Wang, Sicheng1,2; Chang, Linlin4; Tang, Junjie1,2; Hong, Xinguo5; Zhang, Zhigang6; Wang, Hejing1,2
刊名AMERICAN MINERALOGIST
出版日期2016
卷号101期号:1-2页码:277-288
关键词beta-Ca2SiO4 compressibility entropy heat capacity larnite thermal expansivity thermal Grilneisen parameter thermodynamic property
DOI10.2138/am-2016-5425
文献子类Article
英文摘要Pure larnite (beta-Ca2SiO4; Lrn) was synthesized at 6 GPa and 1473 K for 6 h by using a cubic press, its thermal expansivity was investigated up to 923 K by using an X-ray powder diffraction technique (ambient P), and its compressibility was investigated up to 16 GPa by using a diamond -anvil cell coupled with synchrotron X-ray radiation (ambient T). Its volumetric thermal expansion coefficient (av) and isothermal bulk modulus (K-T) were constrained as alpha(v)= 4.24(4) x10(-5) K-' and K-T = 103(2) GPa [the first pressure derivative IC4, obtained as 5.4(4)], respectively. Its compressibility was further studied with the CASTEP code using density functional theory and planewave pseudopotential technique. We obtained the K-T values as 123(3) GPa (LDA; high boundary) and 92(2) GPa (GGA; low boundary), with the values of the K4 as 4.4(9) and 4.9(5), respectively. The phonon dispersions and vibrational density of states (VDoS) of Lrn were simulated using density functional perturbation theory, and the VDoS was combined with a quasi -harmonic approximation to compute the isobaric heat capacity (Ce) and standard vibrational entropy (S398), yielding Cp = 212.1(1) 9.69(5) x10(22) 5 4.1(3) x106T-2 + 5.20(7) x10(8)T(-3) J/(mol"K) for the T range of 298-1000 K and 5398= 129.8(13) J/(mol"K). The microscopic and macroscopic thermal Grilneisen parameters of Lrn at 298 K were calculated to be 0.75(6) and 1.80(4), respectively.
WOS关键词EARTHS LOWER MANTLE ; EQUATION-OF-STATE ; X-RAY-DIFFRACTION ; DICALCIUM SILICATE ; PHASE-TRANSFORMATIONS ; HIGH-TEMPERATURE ; CASIO3 SYSTEM ; CALCIUM ORTHOSILICATE ; AMBIENT-TEMPERATURE ; THERMAL-EXPANSION
WOS研究方向Geochemistry & Geophysics ; Mineralogy
语种英语
WOS记录号WOS:000370213500027
资助机构U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences(DE-AC02-76CH00016) ; U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences(DE-AC02-76CH00016) ; COMPRES, the Consortium for Materials Properties Research in Earth Sciences ; COMPRES, the Consortium for Materials Properties Research in Earth Sciences ; Natural Science Foundation of China(41273072 ; Natural Science Foundation of China(41273072 ; 41440015) ; 41440015) ; U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences(DE-AC02-76CH00016) ; U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences(DE-AC02-76CH00016) ; COMPRES, the Consortium for Materials Properties Research in Earth Sciences ; COMPRES, the Consortium for Materials Properties Research in Earth Sciences ; Natural Science Foundation of China(41273072 ; Natural Science Foundation of China(41273072 ; 41440015) ; 41440015)
源URL[http://ir.iggcas.ac.cn/handle/132A11/62061]  
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
作者单位1.Minist Educ China, Key Lab Orogen Belts & Crustal Evolut, Beijing 100871, Peoples R China
2.Peking Univ, Sch Earth & Space Sci, Beijing 100871, Peoples R China
3.Univ Western Ontario, Dept Earth Sci, London, ON N6A 5B7, Canada
4.Univ Chinese Acad Sci, Coll Earth Sci, Beijing 100049, Peoples R China
5.SUNY Stony Brook, Inst Mineral Phys, Stony Brook, NY 11974 USA
6.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Xiong, Zhihua,Liu, Xi,Shieh, Sean R.,et al. Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation[J]. AMERICAN MINERALOGIST,2016,101(1-2):277-288.
APA Xiong, Zhihua.,Liu, Xi.,Shieh, Sean R..,Wang, Sicheng.,Chang, Linlin.,...&Wang, Hejing.(2016).Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation.AMERICAN MINERALOGIST,101(1-2),277-288.
MLA Xiong, Zhihua,et al."Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation".AMERICAN MINERALOGIST 101.1-2(2016):277-288.

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来源：地质与地球物理研究所

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