Molecular dynamic simulations of the liquid structure and fast growth of Y₃Al₅O₁₂

Xianjie Zhang,Feng Liu,Kunfeng Chen,Guilin Zhuang, Feng Peng,Dongfeng Xue

CrystEngComm（2023）

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摘要

Comparing with YAG crystal, coordination number of oxygen ions for both Al 3+ and Y 3+ dropped and bond length between cations and anions shortened after melting. These two phenomena can be understood systematically with Pauling's third rule.

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liquid structure,molecular dynamic simulations

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Molecular dynamic simulations of the liquid structure and fast growth of Y3Al5O12

Molecular dynamic simulations of the liquid structure and fast growth of Y₃Al₅O₁₂