Home Physical Sciences Some thermodynamic properties of larnite (β-Ca2SiO4) constrained by high T/P experiment and/or theoretical simulation
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Some thermodynamic properties of larnite (β-Ca2SiO4) constrained by high T/P experiment and/or theoretical simulation

  • Zhihua Xiong , Xi Liu EMAIL logo , Sean R. Shieh , Sicheng Wang , Linlin Chang , Junjie Tang , Xinguo Hong , Zhigang Zhang and Hejing Wang
Published/Copyright: February 18, 2016
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American Mineralogist
From the journal American Mineralogist Volume 101 Issue 2

Abstract

Pure larnite (β-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 (αV) and isothermal bulk modulus (KT) were constrained as αV = 4.24(4) × 10−5 K−1 and KT = 103(2) GPa [the first pressure derivative KT′ 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 KT values as 123(3) GPa (LDA; high boundary) and 92(2) GPa (GGA; low boundary), with the values of the KT′ 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 (CP) and standard vibrational entropy (S2980), yielding CP = 212.1(1) − 9.69(5) × 102T−0.5 − 4.1(3) × 106T−2 + 5.20(7) × 108T−3 J/(mol.K) for the T range of ∼298–1000 K and (S2980) = 129.8(13) J/(mol.K). The microscopic and macroscopic thermal Grüneisen parameters of Lrn at 298 K were calculated to be 0.75(6) and 1.80(4), respectively.

Keywords: β-Ca2SiO4; compressibility; entropy; heat capacity; larnite; thermal expansivity; thermal Grüneisen parameter; thermodynamic property

Special collection information can be found at http://ammin.geoscienceworld.org/site/misc/specialissuelist.xhtml.

Acknowledgments

We thank the constructive comments from two anonymous reviewers and the editorial handling from K. Crispin. We are grateful for the suggestions from K. Putrika on an early version of the manuscript. The in situ X-ray diffraction experiments at high pressures were carried out at the National Synchrotron Light Source (NSLS), which is supported by the U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences under Contract No. DE-AC02-76CH00016. The operation of X17C is supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences. This work is financially supported by the Natural Science Foundation of China (Grant No. 41273072 and 41440015).

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  1. Manuscript handled by Katherine Crispin

Received: 2015-5-17
Accepted: 2015-9-1
Published Online: 2016-2-18
Published in Print: 2016-2-1

© 2016 by Walter de Gruyter Berlin/Boston

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  34. The effect of phosphorus on manganocolumbite and mangaotantalite solubility in peralkaline to peraluminous granitic melts
  35. Article
  36. Interpretation of the infrared spectra of the lizardite-nepouite series in the near- and mid-infrared range
  37. Article
  38. In situ spectroscopic study of water intercalation into talc: New features of 10 Å phase formation
  39. Article
  40. Phase relations on the K2CO3-CaCO3-MgCO3 join at 6 GPa and 900–1400 °C: Implications for incipient melting in carbonated mantle domains
  41. Article
  42. Genesis of chromium-rich kyanite in eclogite-facies Cr-spinel-bearing gabbroic cumulates, Pohorje Massif, Eastern Alps
  43. Article
  44. Ferri-kaersutite, NaCa2(Mg3TiFe3+)(Si6Al2)O22O2, a new oxo-amphibole from Harrow Peaks, Northern Victoria Land, Antarctica
  45. Article
  46. In defense of magnetite-ilmenite thermometry in the Bishop Tuff and its implication for gradients in silicic magma reservoirs
  47. Letter
  48. Incorporation of high amounts of Na in ringwoodite: Possible implications for transport of alkali into lower mantle
  49. New Mineral Names
  50. New Mineral Names*,†
  51. Review
  52. American Mineralogist thanks the year 2015 reviewers
https://doi.org/10.2138/am-2016-5425
Keywords for this article
β-Ca2SiO4; compressibility; entropy; heat capacity; larnite; thermal expansivity; thermal Grüneisen parameter; thermodynamic property

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  38. In situ spectroscopic study of water intercalation into talc: New features of 10 Å phase formation
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  40. Phase relations on the K2CO3-CaCO3-MgCO3 join at 6 GPa and 900–1400 °C: Implications for incipient melting in carbonated mantle domains
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  42. Genesis of chromium-rich kyanite in eclogite-facies Cr-spinel-bearing gabbroic cumulates, Pohorje Massif, Eastern Alps
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  49. New Mineral Names
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  51. Review
  52. American Mineralogist thanks the year 2015 reviewers
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