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Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates.

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Title: Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates.
Authors: Mollaei, Z.1 (AUTHOR), Kermani, F.1 (AUTHOR), Mollazadeh, S.1 (AUTHOR) Mollazadeh.b@um.ac.ir, Kargozar, S.2 (AUTHOR), Vahdati Khakhi, J.1 (AUTHOR)
Source: Ceramics International. May2022, Vol. 48 Issue 10, p14349-14359. 11p.
Subjects: Density functional theory, Calcium phosphate, Crystallization, Self-propagating high-temperature synthesis, Crystal growth, Combustion
Abstract: The influence of heat-treatment temperatures (700 °C, 900°C, 1200 °C) on the phase, physical properties, crystallization rate, and in vitro properties of the solution combustion synthesized silicon-doped calcium phosphates (CaPs) were investigated. The thermodynamic aspects (enthalpy, entropy, and free energy) of the synthesis process and the crystallographic properties of the final samples were first predicted and then confirmed using density functional theory (DFT). Results demonstrated that the crystallization rate was controlled by the fuel(s) type (glycine, citric acid, and urea) and the amounts of Si4+ ions (0, 0.1, 0.4 mol). The highest calculated crystallization rate values of the un-doped, 0.1, and 0.4 mol Si-doped samples were 64%, 22%, 38%, respectively. The obtained results from the DFT simulation revealed that crystal growth in the direction of c-axis of hydroxyapatite (HAp) structure could change the stability of (001) surface of (HAp). Also, the computational data confirmed the adsorption of Si–OH groups on the (001) surface of HAp during the SCS process with an adsorption energy of 1.53 eV. AFM results in line with DFT simulation showed that the observed change in the surface roughness of Si-doped CaPs from 2 to 8 nm could be related to the doping of Si4+ ions onto the surface of CaPs. Besides, the theoretical and experimental investigation showed that crystal growth and doping of Si4+ ions could decrease the activation energy of oxygen reduction reaction (ORR). Furthermore, the results showed that the crystallized HAp structure could have great potential to efficiently reduce oxidative stress in human body. [ABSTRACT FROM AUTHOR]
Copyright of Ceramics International is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
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  Data: Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates.
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  Data: <searchLink fieldCode="JN" term="%22Ceramics+International%22">Ceramics International</searchLink>. May2022, Vol. 48 Issue 10, p14349-14359. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Calcium+phosphate%22">Calcium phosphate</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallization%22">Crystallization</searchLink><br /><searchLink fieldCode="DE" term="%22Self-propagating+high-temperature+synthesis%22">Self-propagating high-temperature synthesis</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+growth%22">Crystal growth</searchLink><br /><searchLink fieldCode="DE" term="%22Combustion%22">Combustion</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The influence of heat-treatment temperatures (700 °C, 900°C, 1200 °C) on the phase, physical properties, crystallization rate, and in vitro properties of the solution combustion synthesized silicon-doped calcium phosphates (CaPs) were investigated. The thermodynamic aspects (enthalpy, entropy, and free energy) of the synthesis process and the crystallographic properties of the final samples were first predicted and then confirmed using density functional theory (DFT). Results demonstrated that the crystallization rate was controlled by the fuel(s) type (glycine, citric acid, and urea) and the amounts of Si4+ ions (0, 0.1, 0.4 mol). The highest calculated crystallization rate values of the un-doped, 0.1, and 0.4 mol Si-doped samples were 64%, 22%, 38%, respectively. The obtained results from the DFT simulation revealed that crystal growth in the direction of c-axis of hydroxyapatite (HAp) structure could change the stability of (001) surface of (HAp). Also, the computational data confirmed the adsorption of Si–OH groups on the (001) surface of HAp during the SCS process with an adsorption energy of 1.53 eV. AFM results in line with DFT simulation showed that the observed change in the surface roughness of Si-doped CaPs from 2 to 8 nm could be related to the doping of Si4+ ions onto the surface of CaPs. Besides, the theoretical and experimental investigation showed that crystal growth and doping of Si4+ ions could decrease the activation energy of oxygen reduction reaction (ORR). Furthermore, the results showed that the crystallized HAp structure could have great potential to efficiently reduce oxidative stress in human body. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Ceramics International is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1016/j.ceramint.2022.01.325
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      – Code: eng
        Text: English
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        PageCount: 11
        StartPage: 14349
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        Type: general
      – SubjectFull: Calcium phosphate
        Type: general
      – SubjectFull: Crystallization
        Type: general
      – SubjectFull: Self-propagating high-temperature synthesis
        Type: general
      – SubjectFull: Crystal growth
        Type: general
      – SubjectFull: Combustion
        Type: general
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      – TitleFull: Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates.
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              Text: May2022
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