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American Mineralogist

Journal of Earth and Planetary Materials

Ed. by Baker, Don / Xu, Hongwu / Swainson, Ian


IMPACT FACTOR 2018: 2.631

CiteScore 2018: 2.55

SCImago Journal Rank (SJR) 2018: 1.355
Source Normalized Impact per Paper (SNIP) 2018: 1.103

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1945-3027
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Volume 100, Issue 1

Issues

Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions

Xin Liu
  • State Key Laboratory for Mineral Deposit Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing Jiangsu, 210026, China
  • Other articles by this author:
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/ Xiancai Lu
  • Corresponding author
  • State Key Laboratory for Mineral Deposit Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing Jiangsu, 210026, China
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/ Xiandong Liu
  • State Key Laboratory for Mineral Deposit Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing Jiangsu, 210026, China
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/ Huiqun Zhou
  • State Key Laboratory for Mineral Deposit Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing Jiangsu, 210026, China
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  • De Gruyter OnlineGoogle Scholar
Published Online: 2015-01-10 | DOI: https://doi.org/10.2138/am-2015-4815

Abstract

By using atomistic simulation and configurational statistics techniques, the thermodynamics of mixing for calcite-smithsonite solid solutions have been investigated. By employing a 2 × 2 × 1 supercell, the configuration with the lowest energy for the solid solution with a certain composition was determined. The incorporated Zn2+ tends to occur at the sites neighboring to another substituted Zn2+ within the (0001) layer, but the substituted layers are preferentially segregated by calcite layers, and vice versa. The supercells with compositions around the two end-members stand positive enthalpies at any temperatures, whereas those supercells with composition of about Ca0.5Zn0.5CO3 prominently exhibit negative values in various temperatures of reality (e.g., <1000 K). The free energies are prominently negative at high temperatures (>1500 K) for the whole range of compositions, only those around both end-members have positive values at some low temperatures (<1200 K). In the derived phase relations of this solid solution system, the potential incorporation content of ZnCO3 into calcite is only 0-2.5% mole fraction (i.e., Zn content of 0-1.6 wt%) in most geochemistry equilibrium processes, and vice versa.

Keywords: Calcite-smithsonite; solid solution; mixing thermodynamics; atomistic simulation

About the article

Received: 2013-11-23

Accepted: 2014-06-26

Published Online: 2015-01-10

Published in Print: 2015-01-01


Citation Information: American Mineralogist, Volume 100, Issue 1, Pages 172–180, ISSN (Online) 1945-3027, ISSN (Print) 0003-004X, DOI: https://doi.org/10.2138/am-2015-4815.

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© 2015 by Walter de Gruyter Berlin/Boston.

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