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首页> 外文期刊>Acta biomaterialia >Synthesis, characterization and ab initio simulation of magnesium-substituted hydroxyapatite.
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Synthesis, characterization and ab initio simulation of magnesium-substituted hydroxyapatite.

机译：镁取代羟基磷灰石的合成，表征和从头算。

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摘要

The substitution of magnesium in hydroxyapatite (HA) was examined in HA nano-crystals synthesized by the wet-chemical precipitation method at 90 degrees C. Comprehensive characterization techniques, including X-ray diffraction, X-ray fluorescence, field emission scanning electron microscopy, high-resolution transmission electron microscopy, thermogravimetric analysis and Rietveld refinement, provided experimental evidence of the effects of Mg substitution on the phase, crystallinity, chemical composition, crystal size, morphology, thermal stability and crystal lattice structure of HA. A computational study using ab initio generalized gradient approximation density functional theory was performed to reveal changes in lattice parameters and preferential calcium sites for Mg substitution in HA. The experimental results showed that a limited amount of Mg (Mg/(Mg+Ca) between 5 and 7 mol.%) could successfully substitute for Ca in HA. HA crystallites became smaller and more irregular, and they formed greater agglomerates with Mg substitution. Mg substitution resulted in decreases in the crystallinity and thermal stability of HA. The lattice constants, a and c, decreased with increasing Mg substitution. The simulation results revealed that the Ca(1) sites in HA lattices were energetically favored sites for Mg substitution.
机译：在90摄氏度下，通过湿化学沉淀法合成的HA纳米晶体中研究了羟基磷灰石（HA）中镁的取代情况。全面的表征技术，包括X射线衍射，X射线荧光，场发射扫描电子显微镜，高分辨率透射电子显微镜，热重分析和Rietveld精炼提供了Mg替代对HA的相，结晶度，化学成分，晶体尺寸，形态，热稳定性和晶格结构的影响的实验证据。使用从头算的广义梯度逼近密度泛函理论进行了计算研究，以揭示HA中Mg取代的晶格参数和优先钙位的变化。实验结果表明，有限量的Mg（Mg /（Mg + Ca）在5至7 mol。％之间）可以成功替代HA中的Ca。 HA微晶变得更小且更不规则，并且它们被镁取代形成更大的团聚体。镁取代导致HA的结晶度和热稳定性降低。晶格常数a和c随着Mg取代的增加而降低。模拟结果表明，HA晶格中的Ca（1）位点是Mg替代的能量有利位点。

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