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

doi:10.2138/am-2016-5425

CORC > 北京大学 > 地球与空间科学学院

	Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation
	Xiong, Zhihua ; Liu, Xi ; Shieh, Sean R. ; Wang, Sicheng ; Chang, Linlin ; Tang, Junjie ; Hong, Xinguo ; Zhang, Zhigang ; Wang, Hejing
刊名	AMERICAN MINERALOGIST
	2016
关键词	beta-Ca2SiO4 compressibility entropy heat capacity larnite thermal expansivity thermal Grilneisen parameter thermodynamic property EARTHS LOWER MANTLE EQUATION-OF-STATE X-RAY-DIFFRACTION DICALCIUM SILICATE PHASE-TRANSFORMATIONS HIGH-TEMPERATURE CASIO3 SYSTEM CALCIUM ORTHOSILICATE AMBIENT-TEMPERATURE THERMAL-EXPANSION
DOI	10.2138/am-2016-5425
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.; 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; Natural Science Foundation of China [41273072, 41440015]; SCI(E); ARTICLE; xi.liu@pku.edu.cn; 1-2; 277-288; 101
语种	中文
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/438931]
专题	地球与空间科学学院
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.
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.
MLA	Xiong, Zhihua,et al."Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation".AMERICAN MINERALOGIST (2016).