Atomistic simulation of the effects of calcium and strontium defects on the surface structure and stability of BaSO4

被引：30

作者：

Redfern, SE ^{[1
]}

Parker, SC ^{[1
]}

机构：

[1] Univ Bath, Sch Chem, Computat Solid State Chem Grp, Bath BA2 7AY, Avon, England

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1998年 / 94卷 / 14期

关键词：

D O I：

10.1039/a801533c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

BaSO4 (baryte), SrSO4 (celestine) and CaSO4 (anhydrite) were studied using atomistic simulation techniques and their equilibrium morphologies determined from the calculated surface energies. Monolayer and bilayer growth of strontium sulfate or calcium sulfate on barium sulfate were modelled and the calculated surface energies used to determine the resulting morphologies. It was found that this overgrowth is energetically unfavourable in all cases. The average energy increase per strontium sulfate added was calculated to be very similar for most faces (0.5-0.6 eV). However, the energy increase per calcium sulfate unit added varied between 0.9 and 1.4 eV. The energies of a layer of SrSO4 or CaSO4 segregated in the bulk of the BaSO4 crystal were also calculated. The structures of the surfaces found to be the most stable were studied in detail ({210} and {001} faces of BaSO4 and SrSO4, {001} and {010} faces of CaSO4). The surface structure of the substrate and overgrowth of both strontium sulfate and calcium sulfate were studied in detail for the {210} and {001} faces of barium sulfate.

引用

页码：1947 / 1952

页数：6

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