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首页> 外文期刊>Applied Surface Science >The surface stability and morphology of tobermorite 11 A from first principles
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The surface stability and morphology of tobermorite 11 A from first principles

机译：从第一个原理出发，雪铁矿11 A的表面稳定性和形态

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摘要

Tobermorite minerals are important in many industrial processes typically occurring in hydrous environment. Their functionality is therefore governed in various aspects by their morphology and surface stability/reactivity. Here, we present the results of the surface energies and morphology of normal tobermorite 11 angstrom in a water vapor environment investigated by employing first principles atomistic thermodynamic calculations. For the low index tobermorite surfaces studied, the calculated surface energies fall within a narrow range (0.41-0.97 J/m(2)) with the (004) surface being the most stable. The equilibrium morphology is a thin pseudohexagonal plate elongated along the b axis. The hydrated surfaces are more stable at high water vapor chemical potentials with the stability enhanced as the water partial pressures are varied from ambient to supercritical hydrothermal conditions. Increasing the water vapor chemical potential gives rise to a smaller size of the tobermorite crystal, with the equilibrium morphology remaining unaltered. (C) 2018 Elsevier B.V. All rights reserved.
机译：在通常在含水环境中发生的许多工业过程中，硅钙石矿物很重要。因此，它们的功能性在各个方面受其形态和表面稳定性/反应性支配。在这里，我们介绍了通过使用第一原理原子热力学计算研究的在水蒸气环境中正常水辉石11埃的表面能和形貌的结果。对于研究的低折射率硅铁矿表面，计算出的表面能在一个狭窄的范围内（0.41-0.97 J / m（2）），其中（004）表面最为稳定。平衡形态是沿b轴伸长的伪六边形薄板。水合表面在高水蒸气化学势下更稳定，并且随着水分压从环境温度变化到超临界水热条件而提高了稳定性。增加水蒸气的化学势会产生较小的硅钙石晶体，并且平衡形态保持不变。 （C）2018 Elsevier B.V.保留所有权利。

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