Crossover of cation partitioning in olivines: a combination of ab initio and Monte Carlo study

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• 作者：Swastika Chatterjee (1)
  Sirshendu Bhattacharyya (1)
  Surajit Sengupta (2) camss@iacs.res.in
  Tanusri Saha-Dasgupta (1) tanusri@bose.res.in
• 关键词：Olivine &#8211 ; Site preference &#8211 ; Cation partitioning &#8211 ; Ab initio ; density functional theory (DFT) calculations &#8211 ; Monte Carlo (MC) simulation
• 刊名：Physics and Chemistry of Minerals
• 出版时间：April 2011
• 出版年：2011
• 期刊代码：117_0342-1791
• 类别：ear
• 卷：38
• 期：4
• 页码：259-265
• 数据来源：sp

摘要

We report studies based on a combination of ab initio electronic structure and Monte Carlo (MC) technique on the problem of cation partitioning among inequivalent octahedral sites, M1 and M2 in mixed olivines containing Mg2+ and Fe2+ ions. Our MC scheme uses interactions derived out of ab initio, density functional calculations carried out on measured crystal structure data. Our results show that there is no reversal of the preference of Fe for M1 over M2 as a function of temperature. Our findings do not agree with the experimental findings of Redfern et al. (Phys Chem Miner 27:630–637, 2000), but are in agreement with those of Heinemann et al. (Eur J Mineral 18:673–689, 2006) and Morozov et al. (Eur J Mineral 17:495–500, 2005).