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Citation: Xu Hua, Shao Jun. Molecular Dynamics Simulation of the Phase Transition of α-berlinite under High Pressure[J]. Acta Physico-Chimica Sinica, ;2000, 16(06): 512-516. doi: 10.3866/PKU.WHXB20000607 shu

Molecular Dynamics Simulation of the Phase Transition of α-berlinite under High Pressure

Xu Hua ,
Shao Jun

1.
Department of Chemistry,Changshu College,Changshu 215500

Received Date: 24 September 1999
Available Online: 15 June 2000

A Molecular dynamics simulation of the behavior of α-berlinite (AlPO4) was performed between -20 GPa to 40 GPa at 300 K. With increasing pressure, the PO4 tetrahedron almost keeps unchanged, while the AlO4 tetrahedron becomes more and more distorted, but both P and Al continue to keep four coordinated with oxygen in the pressure region studied. The lattice constant a is more compressible than c and the calculated cell edge compressibilities are in od agreement with the experimental data available in low pressure region. An amorphous solid is formed at about 20 GPa and this glass, when releasing the pressure to zero, will transform back to its original crystal structure. The crystal structure can remain under tension until -15GPa.Further tension will make the crystal structure collapse.
- Molecular dynamics simulation,
- α-berlinite,
- Pressure-induced amorphization
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