DFT calculation was used to obtain the structures and thermodynamic properties of (MgAl2O4)(n) clusters. Atomic-scale nucleation pathway of MgAl2O4 has been discussed by two-step nucleation mechanism. (MgAl2O4)(n) could formed by five pathways, and the possible pathway from highest to lowest is: the reaction of [Mg], [Al] and [O] > the reaction of [Mg], [O] and (Al2O3)(n) > the reaction of [Mg] and (Al2O3)(n) > the reaction of [Mg], [O] and bulk-Al2O3 > the reaction of [Mg] and bulk-Al2O3. (MgAl2O4)(n) could formed more likely by the reaction of [Mg], [Al] and [O] at the high values of log([%Mg][%Al](2)[%O](4)), more likely by the reaction of [Mg] and (Al2O3)(n) at the high values of log([%Mg](3)/[%Al](2)), more likely by the reaction of [Mg], [O] and (Al2O3)(n) (or bulk-Al2O3) at the high values of log([%Mg][%O]). Thermodynamic driving force for the formation, aggregation and transformation of (MgAl2O4)(n) increased with the decreasing of temperature.
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Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Chen, Bin
Huang, Yuanjie
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Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Huang, Yuanjie
Xu, Jianing
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Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Xu, Jianing
Zhou, Xiaoling
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Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Zhou, Xiaoling
Chen, Zhiqiang
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Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Chen, Zhiqiang
Zhang, Hengzhong
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Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Zhang, Hengzhong
Zhang, Jie
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Sichuan Univ, Dept Phys, Chengdu 610064, Sichuan, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Zhang, Jie
Qi, Jianqi
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Sichuan Univ, Dept Phys, Chengdu 610064, Sichuan, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Qi, Jianqi
Lu, Tiecheng
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Sichuan Univ, Dept Phys, Chengdu 610064, Sichuan, Peoples R ChinaCtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Lu, Tiecheng
Banfield, Jillian F.
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Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USACtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Banfield, Jillian F.
Yan, Jinyuan
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Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USACtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Yan, Jinyuan
Raju, Selva Vennila
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Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USACtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Raju, Selva Vennila
Gleason, Arianna E.
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Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA
SLAC Natl Accelerator Lab, Menlo Pk, CA 94305 USACtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Gleason, Arianna E.
Clark, Simon
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Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USACtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
Clark, Simon
MacDowell, Alastair A.
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Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USACtr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China