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首页> 外文期刊>RSC Advances >Computational investigation of the influence of tetrahedral oxoanions (sulphate, selenate and chromate) on the stability of calcium carbonate polymorphs
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Computational investigation of the influence of tetrahedral oxoanions (sulphate, selenate and chromate) on the stability of calcium carbonate polymorphs

机译：（硫酸盐，硒酸盐和铬酸盐）对碳酸钙多晶型物稳定性影响的计算研究

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摘要

The incorporation of tetrahedral AO(4)(2-) groups (A = S, Cr, Se) in CaCO3 polymorphs (calcite, aragonite and vaterite) is investigated from first principles calculations at the Density Functional Theory (DFT) level. We found that the less dense and softer vaterite crystal structure has greater capability to distort accommodating tetrahedral ions. The calculated mixing enthalpies at 0 K of the Ca(CO3)(1-x)(AO(4))(x) (A = S, Se, Cr) vaterite and calcite polymorphs are below 3 kJ mol(-1) when x < 0.05, confirming that the incorporation of small concentrations of tetrahedral groups is thermodynamically feasible in these polymorphs at moderate temperatures. Calcite is identified as the most stable polymorph at any investigated dopant concentration (0 < x < 0.25). Although our results do not predict stability crossovers resulting from AO(4)(2-) group incorporation into CaCO3 polymorphs, they strongly support a reduction of the driving force for the transformation of AO(4)-bearing vaterite into the thermodynamically stable calcite.
机译：从密度泛函理论（DFT）水平的第一个原理计算中研究了CaCO 3多晶型物（方解石，金属石和Vaterite）中的四面体AO（4）（2）组（A = S，Cr，Se）。我们发现较少致密且较软的Vaterite晶体结构具有更大的能力来扭曲容纳四面体离子。计算的Ca（CO 3）（1-x）（AO（4））（x）（a = s，se，Cr）Vaterite和方解石多晶型物的0 k处的混合焓低于3kJ摩尔（-1） X <0.05，证实掺入小浓度的四面体基团在中等温度下在这些多晶型物中可以热力学上可行。方解石在任何研究的掺杂剂浓度下鉴定为最稳定的多晶型物（0

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