首页> 外文期刊>Journal of Crystal Growth >A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model
【24h】

A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model

机译:在两个Na2SO4多晶型物中掺入K +,Ca2 +和Mg2 +杂质的计算机模型研究:引入Na2SO4势能模型

获取原文
获取原文并翻译 | 示例
           

摘要

Atomistic simulation techniques were used to study two sodium sulphate (Na2SO4) polymorphs, phases III and V (thenardite). A new polarisable interatomic potential model for Na2SO4 was derived and used to calculate the uptake and segregation of Ca2+, Mg2+ and K+ impurities in the two phases and their effect on the equilibrium morphologies of the crystals. The lattice energies of the two phases reflect their experimental relative stabilities and the hydrated morphologies express the experimentally found surfaces. In agreement with experiment, calcium is preferentially substituted for sodium in phase III rather than phase V, as is potassium but to a lesser extent. Magnesium substitution is energetically unfavourable in both polymorphs due to the considerably smaller size of the magnesium ion compared to sodium. In general, the impurity ions remain at the surfaces of both polymorphs, rather than segregate into the bulk material, unless the impurities are adsorbed into very stable surfaces, when they do tend to segregate into the bulk, (c) 2006 Elsevier B.V. All rights reserved.
机译:原子模拟技术被用来研究两种硫酸钠(Na 2 SO 4)多晶型物,相III和相V(钠锰矿)。推导了一种新的可极化的Na2SO4原子间原子势模型,并用于计算Ca2 +,Mg2 +和K +杂质在两相中的吸收和偏析及其对晶体平衡形态的影响。两相的晶格能反映了它们的实验相对稳定性,水合形态表达了实验发现的表面。与实验一致,在相III中而不是在相V中,钙优先代替钠,而不是钾,但是程度较小。镁取代在两种多晶型物上在能量上都是不利的,因为镁离子的大小比钠小得多。通常,杂质离子保留在两个多晶型物的表面上,而不是被隔离到块状材料中,除非杂质被吸附到非常稳定的表面上,而当它们确实会被隔离到块状中时,(c)2006 Elsevier BV版权所有保留。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号